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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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/Zhilong_Lin-fcc4e328/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Zhilong_Lin-fcc4e328/inputs/seq.fa: 1 curr_seq: _GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGACGCAACUGAAUGAAAACGCAUAUUCGUGAGCACCUCCAUUGCACUCCGGAGGUGACUCCGUAACUAGUCGCGUCC 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 78 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: 395 n_atoms_counter: 395 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 78.000000 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: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -316.732691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732691 (E_RNA) where: Base-Base interactions energy: -12.867 where: short stacking energy: -12.867 Base-Backbone interact. energy: -0.000 local terms energy: -303.866087 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -70.678 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -34.626 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -482.980452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.980452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980452 (E_RNA) where: Base-Base interactions energy: -240.752 where: short stacking energy: -191.286 Base-Backbone interact. energy: -0.214 local terms energy: -242.014170 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -47.265 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -404.516267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.516267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.516267 (E_RNA) where: Base-Base interactions energy: -188.035 where: short stacking energy: -183.057 Base-Backbone interact. energy: 0.380 local terms energy: -216.861220 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -450.989727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.989727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.989727 (E_RNA) where: Base-Base interactions energy: -232.385 where: short stacking energy: -161.078 Base-Backbone interact. energy: 5.109 local terms energy: -223.713053 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -334.824745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.824745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.824745 (E_RNA) where: Base-Base interactions energy: -145.987 where: short stacking energy: -119.389 Base-Backbone interact. energy: -0.738 local terms energy: -188.099304 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -333.977426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.977426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.977426 (E_RNA) where: Base-Base interactions energy: -148.980 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.858 local terms energy: -184.139579 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -23.644 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -321.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051890 (E_RNA) where: Base-Base interactions energy: -23.725 where: short stacking energy: -23.725 Base-Backbone interact. energy: -0.000 local terms energy: -297.326944 where: bonds (distance) C4'-P energy: -72.671 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -64.741 tors. eta vs tors. theta energy: -34.814 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -320.818888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.818888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818888 (E_RNA) where: Base-Base interactions energy: -23.642 where: short stacking energy: -23.642 Base-Backbone interact. energy: -0.000 local terms energy: -297.176743 where: bonds (distance) C4'-P energy: -72.377 bonds (distance) P-C4' energy: -67.595 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -64.876 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -318.495744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.495744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.495744 (E_RNA) where: Base-Base interactions energy: -23.304 where: short stacking energy: -23.304 Base-Backbone interact. energy: -0.000 local terms energy: -295.191513 where: bonds (distance) C4'-P energy: -72.270 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -318.019717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.019717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.019717 (E_RNA) where: Base-Base interactions energy: -23.331 where: short stacking energy: -23.331 Base-Backbone interact. energy: -0.000 local terms energy: -294.688319 where: bonds (distance) C4'-P energy: -71.914 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -64.735 tors. eta vs tors. theta energy: -34.626 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -317.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.315177 (E_RNA) where: Base-Base interactions energy: -22.556 where: short stacking energy: -22.556 Base-Backbone interact. energy: -0.000 local terms energy: -294.758839 where: bonds (distance) C4'-P energy: -72.667 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -64.864 tors. eta vs tors. theta energy: -34.575 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -550.038537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.038537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.038537 (E_RNA) where: Base-Base interactions energy: -306.239 where: short stacking energy: -224.759 Base-Backbone interact. energy: 0.029 local terms energy: -243.828410 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -534.167028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.167028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.167028 (E_RNA) where: Base-Base interactions energy: -314.092 where: short stacking energy: -184.035 Base-Backbone interact. energy: -1.399 local terms energy: -218.675799 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -45.851 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: 3 Temperature: 1.000000 Total energy: -418.347860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.347860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.347860 (E_RNA) where: Base-Base interactions energy: -206.676 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.210 local terms energy: -211.462283 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -361.577474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.577474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.577474 (E_RNA) where: Base-Base interactions energy: -154.620 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.549 local terms energy: -206.408487 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -353.598168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.598168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.598168 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.185 local terms energy: -177.488054 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -22.569 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -282.295793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.295793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.295793 (E_RNA) where: Base-Base interactions energy: -118.887 where: short stacking energy: -93.568 Base-Backbone interact. energy: 7.122 local terms energy: -170.531181 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -314.651933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.651933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.651933 (E_RNA) where: Base-Base interactions energy: -160.773 where: short stacking energy: -92.994 Base-Backbone interact. energy: 1.897 local terms energy: -155.775726 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -255.161075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.161075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.161075 (E_RNA) where: Base-Base interactions energy: -87.616 where: short stacking energy: -83.441 Base-Backbone interact. energy: -1.028 local terms energy: -166.517140 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -254.458847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.458847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.458847 (E_RNA) where: Base-Base interactions energy: -103.148 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.518 local terms energy: -150.792145 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -228.570406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.570406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.570406 (E_RNA) where: Base-Base interactions energy: -94.458 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.729 local terms energy: -133.383169 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -567.554030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.554030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554030 (E_RNA) where: Base-Base interactions energy: -328.567 where: short stacking energy: -198.468 Base-Backbone interact. energy: -1.672 local terms energy: -237.314775 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -562.053935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.053935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.053935 (E_RNA) where: Base-Base interactions energy: -335.517 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.492 local terms energy: -226.044620 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -421.595210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.595210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.595210 (E_RNA) where: Base-Base interactions energy: -222.712 where: short stacking energy: -132.605 Base-Backbone interact. energy: -2.381 local terms energy: -196.501819 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -21.700 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: 4 Temperature: 1.050000 Total energy: -374.988927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.988927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988927 (E_RNA) where: Base-Base interactions energy: -184.845 where: short stacking energy: -134.317 Base-Backbone interact. energy: 0.422 local terms energy: -190.565387 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -369.128359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.128359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.128359 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -123.362 Base-Backbone interact. energy: 0.169 local terms energy: -193.312882 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -14.367 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: 4 Temperature: 1.150000 Total energy: -307.215226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.215226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.215226 (E_RNA) where: Base-Base interactions energy: -136.847 where: short stacking energy: -114.355 Base-Backbone interact. energy: -1.872 local terms energy: -168.495687 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -313.872464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.872464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.872464 (E_RNA) where: Base-Base interactions energy: -155.861 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.882 local terms energy: -157.129995 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -276.284621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.284621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.284621 (E_RNA) where: Base-Base interactions energy: -129.741 where: short stacking energy: -96.382 Base-Backbone interact. energy: -1.746 local terms energy: -144.797641 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -227.985010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.985010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.985010 (E_RNA) where: Base-Base interactions energy: -75.392 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.936 local terms energy: -151.656331 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -240.031028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.031028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.031028 (E_RNA) where: Base-Base interactions energy: -97.309 where: short stacking energy: -86.128 Base-Backbone interact. energy: -0.849 local terms energy: -141.872896 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -550.718802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718802 (E_RNA) where: Base-Base interactions energy: -296.898 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.346 local terms energy: -253.475301 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -42.131 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -587.425710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425710 (E_RNA) where: Base-Base interactions energy: -352.751 where: short stacking energy: -187.193 Base-Backbone interact. energy: 1.039 local terms energy: -235.713510 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -454.292735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.292735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.292735 (E_RNA) where: Base-Base interactions energy: -252.360 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.883 local terms energy: -201.049504 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -28.448 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -446.331967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.331967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.331967 (E_RNA) where: Base-Base interactions energy: -246.614 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.143 local terms energy: -199.574624 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -431.002452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.002452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.002452 (E_RNA) where: Base-Base interactions energy: -240.646 where: short stacking energy: -136.349 Base-Backbone interact. energy: 1.013 local terms energy: -191.369694 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -345.040764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.040764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.040764 (E_RNA) where: Base-Base interactions energy: -165.204 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.363 local terms energy: -179.473727 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -47.883 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -303.626056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.626056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.626056 (E_RNA) where: Base-Base interactions energy: -134.413 where: short stacking energy: -97.021 Base-Backbone interact. energy: -1.629 local terms energy: -167.584084 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -10.794 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -278.489434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.489434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.489434 (E_RNA) where: Base-Base interactions energy: -113.241 where: short stacking energy: -70.726 Base-Backbone interact. energy: -0.839 local terms energy: -164.409519 where: bonds (distance) C4'-P energy: -57.007 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -244.172731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.172731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.172731 (E_RNA) where: Base-Base interactions energy: -89.057 where: short stacking energy: -74.457 Base-Backbone interact. energy: 2.742 local terms energy: -157.857285 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -36.941 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -2.542 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -228.585528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.585528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.585528 (E_RNA) where: Base-Base interactions energy: -82.280 where: short stacking energy: -58.681 Base-Backbone interact. energy: 3.335 local terms energy: -149.639809 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: 6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -604.110799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.110799 (E_RNA) where: Base-Base interactions energy: -385.234 where: short stacking energy: -196.448 Base-Backbone interact. energy: -2.660 local terms energy: -216.216139 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -32.252 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -535.494189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494189 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.468 local terms energy: -208.102578 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -537.415781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.415781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415781 (E_RNA) where: Base-Base interactions energy: -317.190 where: short stacking energy: -161.884 Base-Backbone interact. energy: -1.634 local terms energy: -218.592086 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -467.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003696 (E_RNA) where: Base-Base interactions energy: -273.891 where: short stacking energy: -150.233 Base-Backbone interact. energy: 2.894 local terms energy: -196.006693 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -27.839 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: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -460.957712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.957712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.957712 (E_RNA) where: Base-Base interactions energy: -269.006 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.976 local terms energy: -190.976252 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -31.433 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: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -401.533802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.533802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.533802 (E_RNA) where: Base-Base interactions energy: -233.811 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.900 local terms energy: -166.822166 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -13.366 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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -301.584794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.584794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.584794 (E_RNA) where: Base-Base interactions energy: -143.839 where: short stacking energy: -97.185 Base-Backbone interact. energy: -1.321 local terms energy: -156.425336 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -245.540069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.540069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.540069 (E_RNA) where: Base-Base interactions energy: -85.114 where: short stacking energy: -72.030 Base-Backbone interact. energy: 1.154 local terms energy: -161.579675 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -236.229266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.229266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.229266 (E_RNA) where: Base-Base interactions energy: -73.030 where: short stacking energy: -48.535 Base-Backbone interact. energy: -0.709 local terms energy: -162.490194 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: 6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -238.636139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.636139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.636139 (E_RNA) where: Base-Base interactions energy: -97.347 where: short stacking energy: -69.079 Base-Backbone interact. energy: 2.097 local terms energy: -143.386840 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -5.494 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -643.778938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.778938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.778938 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -222.660 Base-Backbone interact. energy: -0.604 local terms energy: -238.976890 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -574.794522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794522 (E_RNA) where: Base-Base interactions energy: -350.954 where: short stacking energy: -190.332 Base-Backbone interact. energy: -1.759 local terms energy: -222.081170 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -561.478753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.478753 (E_RNA) where: Base-Base interactions energy: -339.441 where: short stacking energy: -175.222 Base-Backbone interact. energy: -1.516 local terms energy: -220.521496 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -550.896442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896442 (E_RNA) where: Base-Base interactions energy: -315.112 where: short stacking energy: -176.067 Base-Backbone interact. energy: -1.533 local terms energy: -234.251664 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -437.058459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.058459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.058459 (E_RNA) where: Base-Base interactions energy: -241.864 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.552 local terms energy: -194.643082 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -450.723342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723342 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -138.626 Base-Backbone interact. energy: -0.624 local terms energy: -177.549618 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -317.438917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.438917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.438917 (E_RNA) where: Base-Base interactions energy: -136.773 where: short stacking energy: -92.267 Base-Backbone interact. energy: 0.912 local terms energy: -181.577355 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -16.668 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -319.971480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.971480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.971480 (E_RNA) where: Base-Base interactions energy: -157.703 where: short stacking energy: -105.577 Base-Backbone interact. energy: 2.337 local terms energy: -164.605088 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -227.431154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.431154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.431154 (E_RNA) where: Base-Base interactions energy: -79.155 where: short stacking energy: -63.090 Base-Backbone interact. energy: -1.598 local terms energy: -146.678453 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -0.339 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: 7 Temperature: 1.350000 Total energy: -222.499729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.499729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.499729 (E_RNA) where: Base-Base interactions energy: -83.989 where: short stacking energy: -72.516 Base-Backbone interact. energy: 0.490 local terms energy: -139.001392 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: 3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -680.137580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.137580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.137580 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -237.311 Base-Backbone interact. energy: -0.660 local terms energy: -248.442205 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -587.922034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.922034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.922034 (E_RNA) where: Base-Base interactions energy: -377.902 where: short stacking energy: -187.679 Base-Backbone interact. energy: -0.782 local terms energy: -209.238128 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -582.276968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276968 (E_RNA) where: Base-Base interactions energy: -368.431 where: short stacking energy: -202.567 Base-Backbone interact. energy: -0.378 local terms energy: -213.468160 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -59.289 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -540.556797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.556797 (E_RNA) where: Base-Base interactions energy: -314.751 where: short stacking energy: -158.781 Base-Backbone interact. energy: -1.163 local terms energy: -224.643110 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -38.384 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -527.935929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.935929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.935929 (E_RNA) where: Base-Base interactions energy: -326.314 where: short stacking energy: -152.930 Base-Backbone interact. energy: -2.000 local terms energy: -199.622313 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -415.507988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.507988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.507988 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.746 local terms energy: -198.257486 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -22.239 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -330.209856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.209856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.209856 (E_RNA) where: Base-Base interactions energy: -162.622 where: short stacking energy: -89.933 Base-Backbone interact. energy: 5.546 local terms energy: -173.133646 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -14.329 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: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -278.913970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.913970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.913970 (E_RNA) where: Base-Base interactions energy: -115.656 where: short stacking energy: -82.656 Base-Backbone interact. energy: -1.101 local terms energy: -162.157106 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -257.666228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.666228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.666228 (E_RNA) where: Base-Base interactions energy: -105.154 where: short stacking energy: -82.926 Base-Backbone interact. energy: 1.849 local terms energy: -154.361235 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -4.321 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -228.117253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.117253 (E_RNA) where: Base-Base interactions energy: -75.472 where: short stacking energy: -70.617 Base-Backbone interact. energy: -0.527 local terms energy: -152.118452 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -674.820623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.820623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.820623 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -201.825 Base-Backbone interact. energy: -0.258 local terms energy: -245.163863 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -662.430543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.430543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.430543 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -226.932 Base-Backbone interact. energy: -0.102 local terms energy: -230.033114 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -35.087 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -542.003123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.003123 (E_RNA) where: Base-Base interactions energy: -319.110 where: short stacking energy: -162.890 Base-Backbone interact. energy: -1.960 local terms energy: -220.932920 where: bonds (distance) C4'-P energy: -57.735 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -41.708 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: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -532.851121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.851121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.851121 (E_RNA) where: Base-Base interactions energy: -320.513 where: short stacking energy: -164.222 Base-Backbone interact. energy: -1.323 local terms energy: -211.015137 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -562.107045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107045 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.150 local terms energy: -191.944127 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -411.726051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.726051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.726051 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -131.365 Base-Backbone interact. energy: -1.315 local terms energy: -178.477472 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -20.088 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: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -373.676026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.676026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.676026 (E_RNA) where: Base-Base interactions energy: -187.637 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.318 local terms energy: -185.721020 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -251.114711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.114711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.114711 (E_RNA) where: Base-Base interactions energy: -107.209 where: short stacking energy: -52.661 Base-Backbone interact. energy: -1.034 local terms energy: -142.871024 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: 5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -257.067927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.067927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.067927 (E_RNA) where: Base-Base interactions energy: -117.596 where: short stacking energy: -73.696 Base-Backbone interact. energy: 1.360 local terms energy: -140.831799 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: 9.283 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -238.727475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.727475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.727475 (E_RNA) where: Base-Base interactions energy: -102.910 where: short stacking energy: -67.920 Base-Backbone interact. energy: 0.250 local terms energy: -136.067263 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -719.479953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.479953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.479953 (E_RNA) where: Base-Base interactions energy: -461.618 where: short stacking energy: -226.768 Base-Backbone interact. energy: -0.292 local terms energy: -257.569593 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -62.006 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -662.830544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.830544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.830544 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -209.604 Base-Backbone interact. energy: -1.928 local terms energy: -244.724956 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -576.900442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900442 (E_RNA) where: Base-Base interactions energy: -356.823 where: short stacking energy: -183.870 Base-Backbone interact. energy: -1.274 local terms energy: -218.803027 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -45.605 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -520.295849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.295849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.295849 (E_RNA) where: Base-Base interactions energy: -307.640 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.688 local terms energy: -211.967768 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -544.774761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774761 (E_RNA) where: Base-Base interactions energy: -336.404 where: short stacking energy: -157.734 Base-Backbone interact. energy: 1.778 local terms energy: -210.148416 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -455.157192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.157192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.157192 (E_RNA) where: Base-Base interactions energy: -263.769 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.354 local terms energy: -191.034569 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -35.249 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: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -368.157681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.157681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.157681 (E_RNA) where: Base-Base interactions energy: -188.020 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.846 local terms energy: -179.291339 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -289.698398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.698398 (E_RNA) where: Base-Base interactions energy: -107.659 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.592 local terms energy: -181.447431 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -31.291 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -213.937429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937429 (E_RNA) where: Base-Base interactions energy: -89.557 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.401 local terms energy: -123.979302 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: 13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -254.877900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.877900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.877900 (E_RNA) where: Base-Base interactions energy: -109.469 where: short stacking energy: -73.004 Base-Backbone interact. energy: -2.248 local terms energy: -143.160586 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: 9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -692.876413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.876413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.876413 (E_RNA) where: Base-Base interactions energy: -456.659 where: short stacking energy: -214.219 Base-Backbone interact. energy: 0.200 local terms energy: -236.417254 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -54.933 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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -664.927244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.927244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.927244 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -196.354 Base-Backbone interact. energy: 0.104 local terms energy: -245.612632 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -574.588434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588434 (E_RNA) where: Base-Base interactions energy: -370.647 where: short stacking energy: -173.421 Base-Backbone interact. energy: -1.000 local terms energy: -202.940867 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -581.564871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.564871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564871 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.831 local terms energy: -195.512880 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -26.251 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: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -480.438197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.438197 (E_RNA) where: Base-Base interactions energy: -273.170 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.677 local terms energy: -206.591774 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -51.172 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -483.987940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.987940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.987940 (E_RNA) where: Base-Base interactions energy: -274.466 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.895 local terms energy: -208.626217 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -383.858820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.858820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.858820 (E_RNA) where: Base-Base interactions energy: -202.351 where: short stacking energy: -119.207 Base-Backbone interact. energy: 0.400 local terms energy: -181.907855 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -22.850 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -264.887869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.887869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.887869 (E_RNA) where: Base-Base interactions energy: -119.199 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.608 local terms energy: -145.080565 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -233.284684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284684 (E_RNA) where: Base-Base interactions energy: -93.754 where: short stacking energy: -75.593 Base-Backbone interact. energy: 1.598 local terms energy: -141.128283 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: 7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -211.014768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.014768 (E_RNA) where: Base-Base interactions energy: -87.715 where: short stacking energy: -77.306 Base-Backbone interact. energy: 1.108 local terms energy: -124.407136 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: 8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -731.555787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.555787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.555787 (E_RNA) where: Base-Base interactions energy: -491.692 where: short stacking energy: -226.946 Base-Backbone interact. energy: -0.882 local terms energy: -238.981406 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -57.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -683.382821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.382821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.382821 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -197.654 Base-Backbone interact. energy: -0.707 local terms energy: -230.867860 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -652.095361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.095361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.095361 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -182.276 Base-Backbone interact. energy: 1.452 local terms energy: -218.856774 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -544.335183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.335183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.335183 (E_RNA) where: Base-Base interactions energy: -334.634 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.734 local terms energy: -208.967018 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -43.483 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: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -504.101986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.101986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.101986 (E_RNA) where: Base-Base interactions energy: -299.165 where: short stacking energy: -167.591 Base-Backbone interact. energy: -1.301 local terms energy: -203.636064 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -429.237994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.237994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.237994 (E_RNA) where: Base-Base interactions energy: -238.815 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.615 local terms energy: -189.808620 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -28.223 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: 12 Temperature: 1.200000 Total energy: -405.247580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.247580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.247580 (E_RNA) where: Base-Base interactions energy: -230.847 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.561 local terms energy: -173.839281 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -254.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209034 (E_RNA) where: Base-Base interactions energy: -98.915 where: short stacking energy: -90.241 Base-Backbone interact. energy: -0.506 local terms energy: -154.787342 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -255.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.102324 (E_RNA) where: Base-Base interactions energy: -118.368 where: short stacking energy: -82.001 Base-Backbone interact. energy: -0.499 local terms energy: -136.235148 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -259.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.460292 (E_RNA) where: Base-Base interactions energy: -111.413 where: short stacking energy: -77.228 Base-Backbone interact. energy: 0.613 local terms energy: -148.660169 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -1.200 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -740.300207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.300207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.300207 (E_RNA) where: Base-Base interactions energy: -484.149 where: short stacking energy: -239.560 Base-Backbone interact. energy: -1.032 local terms energy: -255.119554 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -66.832 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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -701.380818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.380818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.380818 (E_RNA) where: Base-Base interactions energy: -473.971 where: short stacking energy: -190.100 Base-Backbone interact. energy: 0.927 local terms energy: -228.336873 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -42.412 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -643.511213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.511213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.511213 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -186.125 Base-Backbone interact. energy: 0.456 local terms energy: -234.824908 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -560.816659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.816659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.816659 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -166.768 Base-Backbone interact. energy: -1.737 local terms energy: -217.241620 where: bonds (distance) C4'-P energy: -50.590 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -466.354808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.354808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.354808 (E_RNA) where: Base-Base interactions energy: -251.433 where: short stacking energy: -135.717 Base-Backbone interact. energy: 1.455 local terms energy: -216.377031 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -371.308542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.308542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.308542 (E_RNA) where: Base-Base interactions energy: -191.131 where: short stacking energy: -113.346 Base-Backbone interact. energy: 0.180 local terms energy: -180.357606 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -369.835626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.835626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.835626 (E_RNA) where: Base-Base interactions energy: -205.636 where: short stacking energy: -110.416 Base-Backbone interact. energy: 0.801 local terms energy: -165.001097 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -268.199660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.199660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.199660 (E_RNA) where: Base-Base interactions energy: -118.993 where: short stacking energy: -84.184 Base-Backbone interact. energy: 2.387 local terms energy: -151.592792 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: 5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -224.929376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.929376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.929376 (E_RNA) where: Base-Base interactions energy: -83.873 where: short stacking energy: -67.876 Base-Backbone interact. energy: -0.162 local terms energy: -140.894386 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: 7.314 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -254.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.679680 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -55.655 Base-Backbone interact. energy: -1.127 local terms energy: -124.417732 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: 16.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -747.575164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.575164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.575164 (E_RNA) where: Base-Base interactions energy: -485.862 where: short stacking energy: -249.584 Base-Backbone interact. energy: -0.626 local terms energy: -261.087170 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -70.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -695.571691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.571691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.571691 (E_RNA) where: Base-Base interactions energy: -477.373 where: short stacking energy: -211.917 Base-Backbone interact. energy: -2.114 local terms energy: -216.084995 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -656.788289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.788289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.788289 (E_RNA) where: Base-Base interactions energy: -421.178 where: short stacking energy: -210.247 Base-Backbone interact. energy: 0.167 local terms energy: -235.777098 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -54.154 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -534.496713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.496713 (E_RNA) where: Base-Base interactions energy: -324.430 where: short stacking energy: -165.596 Base-Backbone interact. energy: -1.092 local terms energy: -208.974767 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -467.519082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.519082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.519082 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -148.191 Base-Backbone interact. energy: 1.927 local terms energy: -198.174508 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -26.510 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -369.617528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.617528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.617528 (E_RNA) where: Base-Base interactions energy: -209.178 where: short stacking energy: -117.075 Base-Backbone interact. energy: -1.323 local terms energy: -159.116897 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -360.334927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.334927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.334927 (E_RNA) where: Base-Base interactions energy: -183.494 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.407 local terms energy: -176.433912 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -283.079184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.079184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.079184 (E_RNA) where: Base-Base interactions energy: -125.096 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.794 local terms energy: -157.189635 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -11.817 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -264.378079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.378079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.378079 (E_RNA) where: Base-Base interactions energy: -113.359 where: short stacking energy: -71.672 Base-Backbone interact. energy: 0.751 local terms energy: -151.769866 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -251.678709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.678709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.678709 (E_RNA) where: Base-Base interactions energy: -106.749 where: short stacking energy: -84.651 Base-Backbone interact. energy: -1.558 local terms energy: -143.371618 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -765.391737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.391737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.391737 (E_RNA) where: Base-Base interactions energy: -502.869 where: short stacking energy: -236.306 Base-Backbone interact. energy: 0.196 local terms energy: -262.719137 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -677.781746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.781746 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -186.016 Base-Backbone interact. energy: -2.853 local terms energy: -225.641720 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -38.599 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -648.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.342653 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -199.365 Base-Backbone interact. energy: -1.777 local terms energy: -238.500977 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -567.416625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416625 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -177.133 Base-Backbone interact. energy: -2.010 local terms energy: -221.891008 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -494.424507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.424507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.424507 (E_RNA) where: Base-Base interactions energy: -277.693 where: short stacking energy: -158.614 Base-Backbone interact. energy: 1.420 local terms energy: -218.151528 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -54.600 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -376.278753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278753 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.654 local terms energy: -186.130072 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -386.414309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414309 (E_RNA) where: Base-Base interactions energy: -210.350 where: short stacking energy: -141.014 Base-Backbone interact. energy: 2.699 local terms energy: -178.763328 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -25.210 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -284.348190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.348190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.348190 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -71.003 Base-Backbone interact. energy: 7.832 local terms energy: -155.497371 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -255.821759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.821759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.821759 (E_RNA) where: Base-Base interactions energy: -142.009 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.988 local terms energy: -112.825161 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: 7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -205.247577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.247577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.247577 (E_RNA) where: Base-Base interactions energy: -74.156 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.046 local terms energy: -131.045837 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -1.420 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -759.483015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.483015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.483015 (E_RNA) where: Base-Base interactions energy: -513.796 where: short stacking energy: -242.148 Base-Backbone interact. energy: 0.002 local terms energy: -245.688515 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -64.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -699.840211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.840211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.840211 (E_RNA) where: Base-Base interactions energy: -472.341 where: short stacking energy: -196.593 Base-Backbone interact. energy: -1.356 local terms energy: -226.143263 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -48.826 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -651.695676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.695676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.695676 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -187.599 Base-Backbone interact. energy: -1.730 local terms energy: -232.154641 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -565.240351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.240351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240351 (E_RNA) where: Base-Base interactions energy: -356.304 where: short stacking energy: -162.994 Base-Backbone interact. energy: -2.367 local terms energy: -206.569375 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -27.709 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -508.219926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.219926 (E_RNA) where: Base-Base interactions energy: -291.188 where: short stacking energy: -156.686 Base-Backbone interact. energy: 1.635 local terms energy: -218.667659 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -380.023743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.023743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.023743 (E_RNA) where: Base-Base interactions energy: -202.605 where: short stacking energy: -130.842 Base-Backbone interact. energy: 2.424 local terms energy: -179.842700 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -343.133731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.133731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.133731 (E_RNA) where: Base-Base interactions energy: -181.504 where: short stacking energy: -105.437 Base-Backbone interact. energy: -1.008 local terms energy: -160.621760 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -17.857 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -325.341095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.341095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.341095 (E_RNA) where: Base-Base interactions energy: -163.824 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.992 local terms energy: -160.524552 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -244.407797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.407797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.407797 (E_RNA) where: Base-Base interactions energy: -93.324 where: short stacking energy: -67.876 Base-Backbone interact. energy: 1.035 local terms energy: -152.118799 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -7.131 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: 16 Temperature: 1.350000 Total energy: -214.957850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.957850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.957850 (E_RNA) where: Base-Base interactions energy: -92.803 where: short stacking energy: -69.500 Base-Backbone interact. energy: 3.083 local terms energy: -125.237373 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: 2.023 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: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -731.173393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.173393 (E_RNA) where: Base-Base interactions energy: -475.725 where: short stacking energy: -236.393 Base-Backbone interact. energy: -0.525 local terms energy: -254.923644 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -678.163996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.163996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.163996 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -200.777 Base-Backbone interact. energy: -3.183 local terms energy: -234.751917 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -35.850 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -712.099760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.099760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.099760 (E_RNA) where: Base-Base interactions energy: -488.885 where: short stacking energy: -196.795 Base-Backbone interact. energy: -2.506 local terms energy: -220.708456 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -559.228414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228414 (E_RNA) where: Base-Base interactions energy: -348.441 where: short stacking energy: -176.439 Base-Backbone interact. energy: 0.481 local terms energy: -211.268035 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -523.398758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.398758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.398758 (E_RNA) where: Base-Base interactions energy: -309.750 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.884 local terms energy: -212.764360 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -26.649 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -431.530423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.530423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.530423 (E_RNA) where: Base-Base interactions energy: -233.406 where: short stacking energy: -131.434 Base-Backbone interact. energy: 1.358 local terms energy: -199.482009 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -347.427195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.427195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427195 (E_RNA) where: Base-Base interactions energy: -171.824 where: short stacking energy: -97.853 Base-Backbone interact. energy: -2.241 local terms energy: -173.361613 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -14.442 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: 17 Temperature: 1.250000 Total energy: -313.319388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.319388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.319388 (E_RNA) where: Base-Base interactions energy: -147.366 where: short stacking energy: -105.995 Base-Backbone interact. energy: 0.071 local terms energy: -166.024199 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -17.722 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -293.562827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.562827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.562827 (E_RNA) where: Base-Base interactions energy: -140.449 where: short stacking energy: -94.600 Base-Backbone interact. energy: 2.212 local terms energy: -155.325546 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -0.969 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: 17 Temperature: 1.350000 Total energy: -216.247451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.247451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.247451 (E_RNA) where: Base-Base interactions energy: -81.858 where: short stacking energy: -50.370 Base-Backbone interact. energy: -0.770 local terms energy: -133.619974 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: 9.690 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: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -737.911126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.911126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.911126 (E_RNA) where: Base-Base interactions energy: -474.425 where: short stacking energy: -243.205 Base-Backbone interact. energy: 1.736 local terms energy: -265.221600 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -61.431 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -681.253653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.253653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.253653 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -209.694 Base-Backbone interact. energy: -1.608 local terms energy: -243.817158 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -58.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -719.074820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.074820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.074820 (E_RNA) where: Base-Base interactions energy: -496.249 where: short stacking energy: -190.029 Base-Backbone interact. energy: -0.572 local terms energy: -222.254074 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -533.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290843 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -150.097 Base-Backbone interact. energy: -1.076 local terms energy: -209.634787 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -544.752091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752091 (E_RNA) where: Base-Base interactions energy: -335.981 where: short stacking energy: -160.017 Base-Backbone interact. energy: 4.786 local terms energy: -213.557727 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.097 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -394.040200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040200 (E_RNA) where: Base-Base interactions energy: -201.761 where: short stacking energy: -105.118 Base-Backbone interact. energy: -1.357 local terms energy: -190.922060 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -374.750988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.750988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.750988 (E_RNA) where: Base-Base interactions energy: -209.297 where: short stacking energy: -122.557 Base-Backbone interact. energy: 4.107 local terms energy: -169.561271 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -322.915646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.915646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.915646 (E_RNA) where: Base-Base interactions energy: -143.341 where: short stacking energy: -107.665 Base-Backbone interact. energy: 0.539 local terms energy: -180.113266 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -321.077980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.077980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.077980 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -90.145 Base-Backbone interact. energy: -0.464 local terms energy: -176.715191 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -230.689689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.689689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.689689 (E_RNA) where: Base-Base interactions energy: -107.286 where: short stacking energy: -49.017 Base-Backbone interact. energy: 1.789 local terms energy: -125.193112 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: 8.001 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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -775.545163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.545163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.545163 (E_RNA) where: Base-Base interactions energy: -500.626 where: short stacking energy: -246.996 Base-Backbone interact. energy: -0.790 local terms energy: -274.129560 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -73.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -757.506076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.506076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.506076 (E_RNA) where: Base-Base interactions energy: -511.541 where: short stacking energy: -216.026 Base-Backbone interact. energy: -0.264 local terms energy: -245.701730 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -38.226 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -666.335258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.335258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.335258 (E_RNA) where: Base-Base interactions energy: -436.932 where: short stacking energy: -192.624 Base-Backbone interact. energy: -4.227 local terms energy: -225.176251 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -43.759 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: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -590.320610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320610 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -190.414 Base-Backbone interact. energy: -0.564 local terms energy: -225.628192 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -55.616 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -539.115411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115411 (E_RNA) where: Base-Base interactions energy: -328.489 where: short stacking energy: -167.584 Base-Backbone interact. energy: -1.121 local terms energy: -209.504711 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -387.055712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055712 (E_RNA) where: Base-Base interactions energy: -222.457 where: short stacking energy: -135.122 Base-Backbone interact. energy: -1.029 local terms energy: -163.569951 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -370.314591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.314591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.314591 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.913 local terms energy: -158.210134 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -300.151818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.151818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.151818 (E_RNA) where: Base-Base interactions energy: -131.712 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.920 local terms energy: -167.519576 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -32.884 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: 19 Temperature: 1.300000 Total energy: -295.001499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.001499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.001499 (E_RNA) where: Base-Base interactions energy: -135.961 where: short stacking energy: -74.912 Base-Backbone interact. energy: -0.166 local terms energy: -158.874454 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -214.225681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.225681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.225681 (E_RNA) where: Base-Base interactions energy: -72.975 where: short stacking energy: -53.046 Base-Backbone interact. energy: 2.576 local terms energy: -143.827288 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: 9.878 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: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -782.363058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.363058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.363058 (E_RNA) where: Base-Base interactions energy: -517.350 where: short stacking energy: -266.618 Base-Backbone interact. energy: -0.963 local terms energy: -264.049597 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -69.178 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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -754.366161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.366161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.366161 (E_RNA) where: Base-Base interactions energy: -521.995 where: short stacking energy: -191.719 Base-Backbone interact. energy: -2.331 local terms energy: -230.040253 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -708.977929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.977929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.977929 (E_RNA) where: Base-Base interactions energy: -467.225 where: short stacking energy: -195.783 Base-Backbone interact. energy: -0.063 local terms energy: -241.690182 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -606.250412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.250412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250412 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -184.988 Base-Backbone interact. energy: -0.168 local terms energy: -241.678895 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -36.809 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -516.612137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.612137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.612137 (E_RNA) where: Base-Base interactions energy: -321.674 where: short stacking energy: -166.564 Base-Backbone interact. energy: 2.917 local terms energy: -197.854807 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -409.856591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.856591 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -114.321 Base-Backbone interact. energy: 0.658 local terms energy: -200.025765 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -418.827213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.827213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.827213 (E_RNA) where: Base-Base interactions energy: -240.215 where: short stacking energy: -120.233 Base-Backbone interact. energy: 1.167 local terms energy: -179.779409 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -342.934259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934259 (E_RNA) where: Base-Base interactions energy: -192.921 where: short stacking energy: -112.295 Base-Backbone interact. energy: 2.183 local terms energy: -152.196649 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -301.594269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.594269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.594269 (E_RNA) where: Base-Base interactions energy: -152.349 where: short stacking energy: -98.907 Base-Backbone interact. energy: -0.344 local terms energy: -148.900853 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -56.155 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -245.437428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.437428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.437428 (E_RNA) where: Base-Base interactions energy: -103.519 where: short stacking energy: -91.060 Base-Backbone interact. energy: -0.464 local terms energy: -141.454209 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -771.877748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.877748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.877748 (E_RNA) where: Base-Base interactions energy: -521.988 where: short stacking energy: -249.418 Base-Backbone interact. energy: -0.743 local terms energy: -249.146743 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -56.688 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -765.245538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.245538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.245538 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -212.146 Base-Backbone interact. energy: -1.299 local terms energy: -229.735276 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -55.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -686.123953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.123953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.123953 (E_RNA) where: Base-Base interactions energy: -453.582 where: short stacking energy: -201.319 Base-Backbone interact. energy: -2.037 local terms energy: -230.504372 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -635.465428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.465428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.465428 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -195.994 Base-Backbone interact. energy: -0.310 local terms energy: -218.522736 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -533.673883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.673883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673883 (E_RNA) where: Base-Base interactions energy: -314.777 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.980 local terms energy: -217.916990 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -36.402 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -467.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.042192 (E_RNA) where: Base-Base interactions energy: -274.565 where: short stacking energy: -132.801 Base-Backbone interact. energy: -1.092 local terms energy: -191.384704 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -27.022 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: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -443.158024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.158024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.158024 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -126.417 Base-Backbone interact. energy: -2.452 local terms energy: -182.281545 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -347.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.194751 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -110.802 Base-Backbone interact. energy: 0.043 local terms energy: -153.950087 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -242.857808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.857808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.857808 (E_RNA) where: Base-Base interactions energy: -77.688 where: short stacking energy: -73.326 Base-Backbone interact. energy: 0.714 local terms energy: -165.883482 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -52.287 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: 2.084 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: 21 Temperature: 1.350000 Total energy: -236.265333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.265333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.265333 (E_RNA) where: Base-Base interactions energy: -95.582 where: short stacking energy: -68.410 Base-Backbone interact. energy: 6.490 local terms energy: -147.172661 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -757.314821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.314821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.314821 (E_RNA) where: Base-Base interactions energy: -519.090 where: short stacking energy: -228.103 Base-Backbone interact. energy: -2.200 local terms energy: -236.024821 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -726.613166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.613166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.613166 (E_RNA) where: Base-Base interactions energy: -486.345 where: short stacking energy: -225.183 Base-Backbone interact. energy: 0.133 local terms energy: -240.400794 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -43.067 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -702.974247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.974247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.974247 (E_RNA) where: Base-Base interactions energy: -459.691 where: short stacking energy: -202.293 Base-Backbone interact. energy: -1.529 local terms energy: -241.754342 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -33.355 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: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -620.936762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.936762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.936762 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -186.800 Base-Backbone interact. energy: -1.286 local terms energy: -225.066073 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -46.351 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -553.122854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.122854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122854 (E_RNA) where: Base-Base interactions energy: -340.231 where: short stacking energy: -162.172 Base-Backbone interact. energy: 1.860 local terms energy: -214.751624 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -505.372107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.372107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.372107 (E_RNA) where: Base-Base interactions energy: -282.589 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.545 local terms energy: -222.237954 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -463.974523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.974523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.974523 (E_RNA) where: Base-Base interactions energy: -291.309 where: short stacking energy: -123.670 Base-Backbone interact. energy: -0.376 local terms energy: -172.288769 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -12.187 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: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -335.292647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.292647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.292647 (E_RNA) where: Base-Base interactions energy: -174.218 where: short stacking energy: -98.510 Base-Backbone interact. energy: 0.572 local terms energy: -161.646885 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -13.817 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -238.544107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.544107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.544107 (E_RNA) where: Base-Base interactions energy: -84.412 where: short stacking energy: -67.528 Base-Backbone interact. energy: 1.820 local terms energy: -155.952251 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -211.291490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.291490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.291490 (E_RNA) where: Base-Base interactions energy: -60.772 where: short stacking energy: -57.088 Base-Backbone interact. energy: 0.417 local terms energy: -150.936372 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -780.091153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.091153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.091153 (E_RNA) where: Base-Base interactions energy: -530.692 where: short stacking energy: -234.413 Base-Backbone interact. energy: 0.060 local terms energy: -249.458907 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -726.701715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.701715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.701715 (E_RNA) where: Base-Base interactions energy: -473.893 where: short stacking energy: -226.811 Base-Backbone interact. energy: -2.226 local terms energy: -250.583265 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -733.638209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.638209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.638209 (E_RNA) where: Base-Base interactions energy: -482.608 where: short stacking energy: -219.176 Base-Backbone interact. energy: -0.551 local terms energy: -250.478959 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -605.367714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367714 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -174.555 Base-Backbone interact. energy: -1.986 local terms energy: -220.464812 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -40.268 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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -559.182477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182477 (E_RNA) where: Base-Base interactions energy: -347.017 where: short stacking energy: -175.737 Base-Backbone interact. energy: -1.121 local terms energy: -211.043799 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -460.041600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.041600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.041600 (E_RNA) where: Base-Base interactions energy: -276.136 where: short stacking energy: -149.129 Base-Backbone interact. energy: 1.171 local terms energy: -185.076223 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -25.335 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: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -424.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.932640 (E_RNA) where: Base-Base interactions energy: -251.459 where: short stacking energy: -129.517 Base-Backbone interact. energy: -1.497 local terms energy: -171.976600 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -315.931011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.931011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.931011 (E_RNA) where: Base-Base interactions energy: -154.155 where: short stacking energy: -84.330 Base-Backbone interact. energy: -0.091 local terms energy: -161.685299 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -266.585500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.585500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.585500 (E_RNA) where: Base-Base interactions energy: -112.391 where: short stacking energy: -77.702 Base-Backbone interact. energy: -1.625 local terms energy: -152.569162 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -28.465 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: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -231.502056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.502056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.502056 (E_RNA) where: Base-Base interactions energy: -88.526 where: short stacking energy: -57.918 Base-Backbone interact. energy: -0.444 local terms energy: -142.531739 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -769.981200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.981200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.981200 (E_RNA) where: Base-Base interactions energy: -524.935 where: short stacking energy: -232.233 Base-Backbone interact. energy: -1.131 local terms energy: -243.914844 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -38.349 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -733.228697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.228697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.228697 (E_RNA) where: Base-Base interactions energy: -486.786 where: short stacking energy: -224.647 Base-Backbone interact. energy: 0.025 local terms energy: -246.467878 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -695.027583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.027583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.027583 (E_RNA) where: Base-Base interactions energy: -470.853 where: short stacking energy: -182.046 Base-Backbone interact. energy: -1.158 local terms energy: -223.016209 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -662.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.096501 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -192.402 Base-Backbone interact. energy: -0.604 local terms energy: -227.440401 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -33.164 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -546.345680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.345680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345680 (E_RNA) where: Base-Base interactions energy: -331.032 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.656 local terms energy: -214.657216 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -496.025528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.025528 (E_RNA) where: Base-Base interactions energy: -305.512 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.515 local terms energy: -189.997930 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -446.745604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.745604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.745604 (E_RNA) where: Base-Base interactions energy: -252.303 where: short stacking energy: -131.741 Base-Backbone interact. energy: -0.227 local terms energy: -194.216180 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -23.787 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -372.409062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.409062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.409062 (E_RNA) where: Base-Base interactions energy: -196.467 where: short stacking energy: -115.737 Base-Backbone interact. energy: 2.473 local terms energy: -178.415366 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -15.379 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -229.975362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.975362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.975362 (E_RNA) where: Base-Base interactions energy: -87.612 where: short stacking energy: -53.738 Base-Backbone interact. energy: 1.085 local terms energy: -143.448469 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -227.022984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.022984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.022984 (E_RNA) where: Base-Base interactions energy: -101.784 where: short stacking energy: -75.578 Base-Backbone interact. energy: 0.111 local terms energy: -125.350322 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: 5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -759.784713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.784713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.784713 (E_RNA) where: Base-Base interactions energy: -505.001 where: short stacking energy: -240.621 Base-Backbone interact. energy: -1.176 local terms energy: -253.607490 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -719.718289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.718289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.718289 (E_RNA) where: Base-Base interactions energy: -458.513 where: short stacking energy: -228.491 Base-Backbone interact. energy: -1.289 local terms energy: -259.916359 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -68.357 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -700.335423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.335423 (E_RNA) where: Base-Base interactions energy: -466.728 where: short stacking energy: -207.015 Base-Backbone interact. energy: -1.477 local terms energy: -232.130377 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -646.917129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.917129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.917129 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -188.259 Base-Backbone interact. energy: -0.127 local terms energy: -219.553424 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -524.664757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.664757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.664757 (E_RNA) where: Base-Base interactions energy: -315.811 where: short stacking energy: -149.112 Base-Backbone interact. energy: -1.099 local terms energy: -207.754040 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -478.962080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.962080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.962080 (E_RNA) where: Base-Base interactions energy: -274.233 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.701 local terms energy: -204.027666 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -30.311 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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -417.172640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.172640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.172640 (E_RNA) where: Base-Base interactions energy: -227.490 where: short stacking energy: -122.766 Base-Backbone interact. energy: 2.637 local terms energy: -192.319415 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -341.407214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.407214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.407214 (E_RNA) where: Base-Base interactions energy: -168.252 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.103 local terms energy: -173.052207 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -247.457494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.457494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.457494 (E_RNA) where: Base-Base interactions energy: -100.521 where: short stacking energy: -75.348 Base-Backbone interact. energy: 0.912 local terms energy: -147.848412 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -46.799 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -2.371 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: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -217.813702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.813702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.813702 (E_RNA) where: Base-Base interactions energy: -75.729 where: short stacking energy: -70.512 Base-Backbone interact. energy: -1.236 local terms energy: -140.848522 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -772.700512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.700512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.700512 (E_RNA) where: Base-Base interactions energy: -511.505 where: short stacking energy: -230.968 Base-Backbone interact. energy: -0.959 local terms energy: -260.236735 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -65.735 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: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -739.616696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.616696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.616696 (E_RNA) where: Base-Base interactions energy: -490.559 where: short stacking energy: -238.042 Base-Backbone interact. energy: 0.008 local terms energy: -249.065506 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -65.245 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -659.531259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.531259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.531259 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -201.856 Base-Backbone interact. energy: -0.403 local terms energy: -230.362662 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -53.539 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: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -667.116823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.116823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.116823 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -211.058 Base-Backbone interact. energy: -1.539 local terms energy: -223.802024 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -481.030014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.030014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.030014 (E_RNA) where: Base-Base interactions energy: -271.920 where: short stacking energy: -165.555 Base-Backbone interact. energy: -1.836 local terms energy: -207.274754 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -39.666 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -491.638142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.638142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.638142 (E_RNA) where: Base-Base interactions energy: -298.852 where: short stacking energy: -156.830 Base-Backbone interact. energy: -0.002 local terms energy: -192.784128 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -21.133 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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -398.972310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.972310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.972310 (E_RNA) where: Base-Base interactions energy: -224.089 where: short stacking energy: -100.021 Base-Backbone interact. energy: -0.659 local terms energy: -174.224034 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -342.237395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.237395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.237395 (E_RNA) where: Base-Base interactions energy: -174.658 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.167 local terms energy: -167.412669 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -274.158278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.158278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.158278 (E_RNA) where: Base-Base interactions energy: -126.516 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.723 local terms energy: -146.919402 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.959 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -214.647558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.647558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.647558 (E_RNA) where: Base-Base interactions energy: -71.636 where: short stacking energy: -41.699 Base-Backbone interact. energy: -0.100 local terms energy: -142.911037 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: 10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -754.056833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.056833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.056833 (E_RNA) where: Base-Base interactions energy: -493.346 where: short stacking energy: -222.469 Base-Backbone interact. energy: -3.068 local terms energy: -257.642636 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -720.890605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.890605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.890605 (E_RNA) where: Base-Base interactions energy: -452.106 where: short stacking energy: -230.991 Base-Backbone interact. energy: -0.204 local terms energy: -268.580853 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -51.614 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -699.152854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.152854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.152854 (E_RNA) where: Base-Base interactions energy: -457.107 where: short stacking energy: -217.902 Base-Backbone interact. energy: -1.408 local terms energy: -240.638529 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -688.184535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.184535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.184535 (E_RNA) where: Base-Base interactions energy: -446.976 where: short stacking energy: -200.485 Base-Backbone interact. energy: -1.141 local terms energy: -240.067680 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -61.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -556.164571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164571 (E_RNA) where: Base-Base interactions energy: -339.395 where: short stacking energy: -165.125 Base-Backbone interact. energy: -1.358 local terms energy: -215.411650 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -497.084159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.084159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.084159 (E_RNA) where: Base-Base interactions energy: -302.478 where: short stacking energy: -141.225 Base-Backbone interact. energy: 0.491 local terms energy: -195.097107 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -31.151 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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -395.331605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.331605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.331605 (E_RNA) where: Base-Base interactions energy: -207.994 where: short stacking energy: -121.712 Base-Backbone interact. energy: 1.081 local terms energy: -188.418273 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -25.510 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -280.487775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.487775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.487775 (E_RNA) where: Base-Base interactions energy: -120.558 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.929 local terms energy: -159.000412 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -23.315 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: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -247.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.268311 (E_RNA) where: Base-Base interactions energy: -81.391 where: short stacking energy: -78.399 Base-Backbone interact. energy: -0.046 local terms energy: -165.830860 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -240.559870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.559870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.559870 (E_RNA) where: Base-Base interactions energy: -81.967 where: short stacking energy: -76.439 Base-Backbone interact. energy: -0.592 local terms energy: -158.000900 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -760.641861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.641861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.641861 (E_RNA) where: Base-Base interactions energy: -509.556 where: short stacking energy: -234.467 Base-Backbone interact. energy: -2.298 local terms energy: -248.787600 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -59.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -726.783174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.783174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.783174 (E_RNA) where: Base-Base interactions energy: -464.742 where: short stacking energy: -237.006 Base-Backbone interact. energy: -0.117 local terms energy: -261.924803 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -57.559 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -713.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.428200 (E_RNA) where: Base-Base interactions energy: -477.409 where: short stacking energy: -216.433 Base-Backbone interact. energy: -1.610 local terms energy: -234.409355 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -681.617384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.617384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.617384 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -224.699 Base-Backbone interact. energy: -1.654 local terms energy: -243.037839 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -38.667 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: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -602.105879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105879 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -182.215 Base-Backbone interact. energy: -0.084 local terms energy: -225.045432 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -489.296190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.296190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.296190 (E_RNA) where: Base-Base interactions energy: -287.149 where: short stacking energy: -137.164 Base-Backbone interact. energy: -1.160 local terms energy: -200.987218 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -35.089 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -278.578043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.578043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.578043 (E_RNA) where: Base-Base interactions energy: -110.556 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.946 local terms energy: -167.076196 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -346.965232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.965232 (E_RNA) where: Base-Base interactions energy: -170.092 where: short stacking energy: -89.863 Base-Backbone interact. energy: -0.520 local terms energy: -176.353305 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -16.941 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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -228.977569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.977569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.977569 (E_RNA) where: Base-Base interactions energy: -99.121 where: short stacking energy: -83.666 Base-Backbone interact. energy: -0.223 local terms energy: -129.633455 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -0.967 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: 28 Temperature: 1.350000 Total energy: -210.800349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.800349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.800349 (E_RNA) where: Base-Base interactions energy: -57.913 where: short stacking energy: -49.377 Base-Backbone interact. energy: 1.347 local terms energy: -154.234044 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: 6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -756.770553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.770553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.770553 (E_RNA) where: Base-Base interactions energy: -509.104 where: short stacking energy: -224.024 Base-Backbone interact. energy: -2.487 local terms energy: -245.180030 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -782.105392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.105392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.105392 (E_RNA) where: Base-Base interactions energy: -519.677 where: short stacking energy: -240.459 Base-Backbone interact. energy: -1.094 local terms energy: -261.334085 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -67.563 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -718.508681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.508681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.508681 (E_RNA) where: Base-Base interactions energy: -464.769 where: short stacking energy: -234.390 Base-Backbone interact. energy: -0.495 local terms energy: -253.244004 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -652.114355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.114355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.114355 (E_RNA) where: Base-Base interactions energy: -416.335 where: short stacking energy: -191.421 Base-Backbone interact. energy: -0.613 local terms energy: -235.167011 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -55.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -572.043775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043775 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -171.241 Base-Backbone interact. energy: 1.539 local terms energy: -225.305569 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -481.597517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.597517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.597517 (E_RNA) where: Base-Base interactions energy: -286.867 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.742 local terms energy: -193.988517 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -273.915561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.915561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.915561 (E_RNA) where: Base-Base interactions energy: -115.046 where: short stacking energy: -96.204 Base-Backbone interact. energy: 3.643 local terms energy: -162.512760 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -28.843 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -332.656520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.656520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.656520 (E_RNA) where: Base-Base interactions energy: -158.234 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.815 local terms energy: -173.607429 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -51.566 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -7.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -221.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.480928 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -78.879 Base-Backbone interact. energy: 0.009 local terms energy: -136.930728 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -27.048 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -220.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.078635 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -58.659 Base-Backbone interact. energy: 0.296 local terms energy: -141.384652 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -808.713561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.713561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.713561 (E_RNA) where: Base-Base interactions energy: -555.771 where: short stacking energy: -256.731 Base-Backbone interact. energy: 0.494 local terms energy: -253.437226 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -721.188716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.188716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.188716 (E_RNA) where: Base-Base interactions energy: -492.083 where: short stacking energy: -205.724 Base-Backbone interact. energy: -1.773 local terms energy: -227.332445 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -56.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -705.479362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.479362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.479362 (E_RNA) where: Base-Base interactions energy: -461.902 where: short stacking energy: -210.735 Base-Backbone interact. energy: -0.354 local terms energy: -243.223994 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -676.606289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.606289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.606289 (E_RNA) where: Base-Base interactions energy: -457.186 where: short stacking energy: -186.114 Base-Backbone interact. energy: -1.390 local terms energy: -218.030116 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -605.382529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.382529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382529 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -192.604 Base-Backbone interact. energy: 4.202 local terms energy: -221.333862 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -505.580210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.580210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.580210 (E_RNA) where: Base-Base interactions energy: -298.172 where: short stacking energy: -142.545 Base-Backbone interact. energy: -0.547 local terms energy: -206.861920 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -51.083 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -353.531877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.531877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.531877 (E_RNA) where: Base-Base interactions energy: -169.881 where: short stacking energy: -110.794 Base-Backbone interact. energy: -1.416 local terms energy: -182.235296 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -252.943569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.943569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.943569 (E_RNA) where: Base-Base interactions energy: -83.067 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.652 local terms energy: -169.224659 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -231.943662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.943662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.943662 (E_RNA) where: Base-Base interactions energy: -94.933 where: short stacking energy: -68.332 Base-Backbone interact. energy: -2.198 local terms energy: -134.813082 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: 5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -218.283848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.283848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.283848 (E_RNA) where: Base-Base interactions energy: -79.110 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.543 local terms energy: -138.630340 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: 3.430 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: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -789.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.252031 (E_RNA) where: Base-Base interactions energy: -533.016 where: short stacking energy: -243.405 Base-Backbone interact. energy: -0.748 local terms energy: -255.487991 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -66.962 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -761.537836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.537836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.537836 (E_RNA) where: Base-Base interactions energy: -518.738 where: short stacking energy: -230.736 Base-Backbone interact. energy: -0.882 local terms energy: -241.917111 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -54.636 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -694.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.817891 (E_RNA) where: Base-Base interactions energy: -462.141 where: short stacking energy: -218.829 Base-Backbone interact. energy: -1.326 local terms energy: -231.350929 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -651.440739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.440739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.440739 (E_RNA) where: Base-Base interactions energy: -409.446 where: short stacking energy: -189.582 Base-Backbone interact. energy: -2.141 local terms energy: -239.854312 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -56.269 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -622.114854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.114854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.114854 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -210.734 Base-Backbone interact. energy: -0.748 local terms energy: -225.550166 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -492.889511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889511 (E_RNA) where: Base-Base interactions energy: -290.154 where: short stacking energy: -144.276 Base-Backbone interact. energy: -1.017 local terms energy: -201.718011 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -349.375721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.375721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.375721 (E_RNA) where: Base-Base interactions energy: -177.272 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.545 local terms energy: -171.559080 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -258.110137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.110137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.110137 (E_RNA) where: Base-Base interactions energy: -107.085 where: short stacking energy: -75.729 Base-Backbone interact. energy: -1.453 local terms energy: -149.572592 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -233.610195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.610195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.610195 (E_RNA) where: Base-Base interactions energy: -83.070 where: short stacking energy: -63.480 Base-Backbone interact. energy: -2.010 local terms energy: -148.530175 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -5.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -210.619026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.619026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.619026 (E_RNA) where: Base-Base interactions energy: -84.667 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.398 local terms energy: -125.553331 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: 8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -816.038993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.038993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.038993 (E_RNA) where: Base-Base interactions energy: -549.223 where: short stacking energy: -243.716 Base-Backbone interact. energy: -0.668 local terms energy: -266.148402 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -69.308 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: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -757.192860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.192860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.192860 (E_RNA) where: Base-Base interactions energy: -524.716 where: short stacking energy: -240.360 Base-Backbone interact. energy: -1.605 local terms energy: -230.871837 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -34.806 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -684.744954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.744954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.744954 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -212.192 Base-Backbone interact. energy: -0.920 local terms energy: -234.249003 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -52.862 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -664.441009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.441009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.441009 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -219.204 Base-Backbone interact. energy: -1.285 local terms energy: -237.316435 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -606.941945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.941945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.941945 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -198.230 Base-Backbone interact. energy: -1.115 local terms energy: -216.817838 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -31.171 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: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -494.275305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.275305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.275305 (E_RNA) where: Base-Base interactions energy: -302.380 where: short stacking energy: -158.639 Base-Backbone interact. energy: 2.560 local terms energy: -194.455323 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -346.149241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.149241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.149241 (E_RNA) where: Base-Base interactions energy: -170.830 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.608 local terms energy: -174.711245 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -318.419234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.419234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.419234 (E_RNA) where: Base-Base interactions energy: -160.684 where: short stacking energy: -94.529 Base-Backbone interact. energy: -0.738 local terms energy: -156.997176 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -223.970780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.970780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.970780 (E_RNA) where: Base-Base interactions energy: -79.945 where: short stacking energy: -58.216 Base-Backbone interact. energy: -2.290 local terms energy: -141.735924 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -0.314 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -225.211053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.211053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.211053 (E_RNA) where: Base-Base interactions energy: -63.929 where: short stacking energy: -42.192 Base-Backbone interact. energy: 0.089 local terms energy: -161.371631 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: 2.793 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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -800.940460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.940460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.940460 (E_RNA) where: Base-Base interactions energy: -521.661 where: short stacking energy: -232.943 Base-Backbone interact. energy: -1.412 local terms energy: -277.868290 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -765.196290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.196290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.196290 (E_RNA) where: Base-Base interactions energy: -510.756 where: short stacking energy: -231.570 Base-Backbone interact. energy: -1.968 local terms energy: -252.471871 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -61.776 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: 33 Temperature: 1.000000 Total energy: -666.131933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.131933 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -208.651 Base-Backbone interact. energy: -1.177 local terms energy: -224.306083 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -632.180469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.180469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.180469 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -206.684 Base-Backbone interact. energy: -0.140 local terms energy: -236.740030 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -57.742 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -614.985481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.985481 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -195.143 Base-Backbone interact. energy: -0.957 local terms energy: -214.375534 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -505.686793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.686793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.686793 (E_RNA) where: Base-Base interactions energy: -291.734 where: short stacking energy: -148.665 Base-Backbone interact. energy: -1.046 local terms energy: -212.906469 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -376.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.013209 (E_RNA) where: Base-Base interactions energy: -192.610 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.824 local terms energy: -182.578998 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -22.257 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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -352.940003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.940003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.940003 (E_RNA) where: Base-Base interactions energy: -172.897 where: short stacking energy: -115.159 Base-Backbone interact. energy: 1.748 local terms energy: -181.791060 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -259.693846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.693846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.693846 (E_RNA) where: Base-Base interactions energy: -100.515 where: short stacking energy: -74.604 Base-Backbone interact. energy: -0.732 local terms energy: -158.446386 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: 2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -233.825643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.825643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.825643 (E_RNA) where: Base-Base interactions energy: -97.194 where: short stacking energy: -74.257 Base-Backbone interact. energy: -1.120 local terms energy: -135.512228 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -785.505417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.505417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.505417 (E_RNA) where: Base-Base interactions energy: -517.877 where: short stacking energy: -229.307 Base-Backbone interact. energy: -1.207 local terms energy: -266.420913 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -788.311096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.311096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.311096 (E_RNA) where: Base-Base interactions energy: -529.670 where: short stacking energy: -241.242 Base-Backbone interact. energy: 0.282 local terms energy: -258.923087 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -664.184086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.184086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.184086 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -201.992 Base-Backbone interact. energy: -1.225 local terms energy: -233.365112 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -52.981 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -633.418027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.418027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.418027 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -209.785 Base-Backbone interact. energy: 0.075 local terms energy: -219.129747 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -622.731039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.731039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.731039 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -198.005 Base-Backbone interact. energy: 0.873 local terms energy: -214.611926 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -51.405 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: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -520.455904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455904 (E_RNA) where: Base-Base interactions energy: -315.834 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.632 local terms energy: -203.990391 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -390.335955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.335955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.335955 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -120.606 Base-Backbone interact. energy: 1.035 local terms energy: -180.230902 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -15.905 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -329.659328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.659328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.659328 (E_RNA) where: Base-Base interactions energy: -158.425 where: short stacking energy: -91.156 Base-Backbone interact. energy: 1.822 local terms energy: -173.056316 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -13.195 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: 34 Temperature: 1.300000 Total energy: -249.643720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.643720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.643720 (E_RNA) where: Base-Base interactions energy: -103.964 where: short stacking energy: -73.078 Base-Backbone interact. energy: 2.034 local terms energy: -147.713779 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: 8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -269.834607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.834607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.834607 (E_RNA) where: Base-Base interactions energy: -124.853 where: short stacking energy: -70.691 Base-Backbone interact. energy: -1.485 local terms energy: -143.497243 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -32.823 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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -791.025255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.025255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.025255 (E_RNA) where: Base-Base interactions energy: -529.305 where: short stacking energy: -222.322 Base-Backbone interact. energy: -1.277 local terms energy: -260.442765 where: bonds (distance) C4'-P energy: -58.205 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -775.953949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.953949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.953949 (E_RNA) where: Base-Base interactions energy: -524.471 where: short stacking energy: -239.956 Base-Backbone interact. energy: -0.691 local terms energy: -250.792572 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -675.662558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.662558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.662558 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -213.405 Base-Backbone interact. energy: -1.525 local terms energy: -227.874724 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -57.224 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -639.979157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.979157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.979157 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -207.219 Base-Backbone interact. energy: 0.898 local terms energy: -238.984969 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -636.779339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.779339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.779339 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -197.381 Base-Backbone interact. energy: -1.076 local terms energy: -224.695204 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -523.977681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.977681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.977681 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -159.828 Base-Backbone interact. energy: 0.975 local terms energy: -206.341368 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -38.818 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: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -376.887188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.887188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.887188 (E_RNA) where: Base-Base interactions energy: -184.186 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.425 local terms energy: -192.276240 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -339.157012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.157012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.157012 (E_RNA) where: Base-Base interactions energy: -189.813 where: short stacking energy: -101.242 Base-Backbone interact. energy: -1.243 local terms energy: -148.100437 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -254.168167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.168167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.168167 (E_RNA) where: Base-Base interactions energy: -83.595 where: short stacking energy: -76.605 Base-Backbone interact. energy: 0.558 local terms energy: -171.131792 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -274.444170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.444170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.444170 (E_RNA) where: Base-Base interactions energy: -111.842 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.176 local terms energy: -162.425244 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.993 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -804.634812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.634812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.634812 (E_RNA) where: Base-Base interactions energy: -537.740 where: short stacking energy: -257.996 Base-Backbone interact. energy: -1.654 local terms energy: -265.240823 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -57.654 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -68.294 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -766.220182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.220182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.220182 (E_RNA) where: Base-Base interactions energy: -512.778 where: short stacking energy: -209.771 Base-Backbone interact. energy: -1.381 local terms energy: -252.061506 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -54.101 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -66.399 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -652.232548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.232548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.232548 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -223.229 Base-Backbone interact. energy: 1.099 local terms energy: -241.709580 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -674.261468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.261468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.261468 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -205.107 Base-Backbone interact. energy: -0.533 local terms energy: -243.268183 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -644.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.563165 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -191.658 Base-Backbone interact. energy: -0.163 local terms energy: -224.147927 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -54.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -559.291229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.291229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291229 (E_RNA) where: Base-Base interactions energy: -344.827 where: short stacking energy: -164.448 Base-Backbone interact. energy: -2.104 local terms energy: -212.359885 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -42.956 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -440.855621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.855621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.855621 (E_RNA) where: Base-Base interactions energy: -253.534 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.311 local terms energy: -187.010204 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -345.930110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.930110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.930110 (E_RNA) where: Base-Base interactions energy: -174.942 where: short stacking energy: -86.116 Base-Backbone interact. energy: 7.255 local terms energy: -178.242597 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -243.007500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.007500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.007500 (E_RNA) where: Base-Base interactions energy: -85.845 where: short stacking energy: -73.799 Base-Backbone interact. energy: -0.362 local terms energy: -156.800893 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -218.146177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.146177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.146177 (E_RNA) where: Base-Base interactions energy: -69.944 where: short stacking energy: -49.074 Base-Backbone interact. energy: -2.358 local terms energy: -145.844405 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: 9.770 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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -802.080215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.080215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.080215 (E_RNA) where: Base-Base interactions energy: -536.174 where: short stacking energy: -241.852 Base-Backbone interact. energy: -1.656 local terms energy: -264.249874 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -759.192257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.192257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.192257 (E_RNA) where: Base-Base interactions energy: -521.228 where: short stacking energy: -230.501 Base-Backbone interact. energy: -0.107 local terms energy: -237.857395 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -51.697 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -687.868722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.868722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.868722 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -220.874 Base-Backbone interact. energy: 0.540 local terms energy: -246.442481 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -64.204 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -662.425651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.425651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.425651 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -205.739 Base-Backbone interact. energy: -0.040 local terms energy: -226.271332 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -36.847 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: 37 Temperature: 1.100000 Total energy: -622.915251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.915251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.915251 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -203.056 Base-Backbone interact. energy: 0.871 local terms energy: -228.990066 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -449.997004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.997004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.997004 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -148.089 Base-Backbone interact. energy: -1.380 local terms energy: -195.740483 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -502.076856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.076856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076856 (E_RNA) where: Base-Base interactions energy: -288.295 where: short stacking energy: -136.692 Base-Backbone interact. energy: -1.097 local terms energy: -212.684629 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -31.702 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -345.502398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.502398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502398 (E_RNA) where: Base-Base interactions energy: -166.747 where: short stacking energy: -92.875 Base-Backbone interact. energy: 0.853 local terms energy: -179.609049 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -35.587 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: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -242.953480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.953480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.953480 (E_RNA) where: Base-Base interactions energy: -83.967 where: short stacking energy: -66.103 Base-Backbone interact. energy: 1.699 local terms energy: -160.685860 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -232.627046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.627046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.627046 (E_RNA) where: Base-Base interactions energy: -84.032 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.601 local terms energy: -147.993937 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: 13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -788.594042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.594042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.594042 (E_RNA) where: Base-Base interactions energy: -517.790 where: short stacking energy: -245.456 Base-Backbone interact. energy: -0.120 local terms energy: -270.684093 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -69.020 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -744.358434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.358434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.358434 (E_RNA) where: Base-Base interactions energy: -508.078 where: short stacking energy: -202.376 Base-Backbone interact. energy: -1.649 local terms energy: -234.631507 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -690.881342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.881342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.881342 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -217.944 Base-Backbone interact. energy: -0.606 local terms energy: -254.007224 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -60.842 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: 38 Temperature: 1.050000 Total energy: -698.450103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.450103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.450103 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -233.801 Base-Backbone interact. energy: -1.148 local terms energy: -252.732694 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -66.624 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: 38 Temperature: 1.100000 Total energy: -630.582998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.582998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582998 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -203.663 Base-Backbone interact. energy: -1.363 local terms energy: -229.870446 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -437.134481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.134481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.134481 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.673 local terms energy: -182.340823 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -40.189 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -533.194581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.194581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.194581 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.257 local terms energy: -193.377799 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -41.384 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -358.915814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.915814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.915814 (E_RNA) where: Base-Base interactions energy: -196.512 where: short stacking energy: -108.878 Base-Backbone interact. energy: 0.142 local terms energy: -162.546012 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -15.921 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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -236.276886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.276886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.276886 (E_RNA) where: Base-Base interactions energy: -77.119 where: short stacking energy: -64.112 Base-Backbone interact. energy: 2.233 local terms energy: -161.390411 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -215.165459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.165459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.165459 (E_RNA) where: Base-Base interactions energy: -87.529 where: short stacking energy: -79.911 Base-Backbone interact. energy: 2.248 local terms energy: -129.883606 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: 9.092 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: 39 Temperature: 0.900000 Total energy: -792.153138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.153138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.153138 (E_RNA) where: Base-Base interactions energy: -515.951 where: short stacking energy: -238.962 Base-Backbone interact. energy: -0.705 local terms energy: -275.497923 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -71.302 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: 39 Temperature: 0.950000 Total energy: -771.009876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.009876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.009876 (E_RNA) where: Base-Base interactions energy: -512.149 where: short stacking energy: -213.372 Base-Backbone interact. energy: -1.220 local terms energy: -257.640624 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -666.635820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.635820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.635820 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -220.585 Base-Backbone interact. energy: -0.626 local terms energy: -240.060909 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -64.367 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -700.953562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.953562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.953562 (E_RNA) where: Base-Base interactions energy: -451.057 where: short stacking energy: -236.653 Base-Backbone interact. energy: -1.505 local terms energy: -248.391915 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -640.244321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.244321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.244321 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -190.114 Base-Backbone interact. energy: -0.620 local terms energy: -230.040891 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.935 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -543.963689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963689 (E_RNA) where: Base-Base interactions energy: -340.384 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.997 local terms energy: -202.582087 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -33.719 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -433.942814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.942814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.942814 (E_RNA) where: Base-Base interactions energy: -269.992 where: short stacking energy: -129.129 Base-Backbone interact. energy: 0.196 local terms energy: -164.146790 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -23.923 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -353.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.156829 (E_RNA) where: Base-Base interactions energy: -176.016 where: short stacking energy: -100.849 Base-Backbone interact. energy: 1.025 local terms energy: -178.166451 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -248.361304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.361304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.361304 (E_RNA) where: Base-Base interactions energy: -100.997 where: short stacking energy: -79.586 Base-Backbone interact. energy: -0.171 local terms energy: -147.193169 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -236.259083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.259083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.259083 (E_RNA) where: Base-Base interactions energy: -89.977 where: short stacking energy: -61.249 Base-Backbone interact. energy: 3.472 local terms energy: -149.753233 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -5.243 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: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -795.260766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.260766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.260766 (E_RNA) where: Base-Base interactions energy: -550.985 where: short stacking energy: -233.926 Base-Backbone interact. energy: -1.501 local terms energy: -242.774233 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -64.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -763.916213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.916213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.916213 (E_RNA) where: Base-Base interactions energy: -527.196 where: short stacking energy: -225.908 Base-Backbone interact. energy: -0.752 local terms energy: -235.968219 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -745.850843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.850843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.850843 (E_RNA) where: Base-Base interactions energy: -492.606 where: short stacking energy: -251.435 Base-Backbone interact. energy: -2.423 local terms energy: -250.822482 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -67.098 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -679.940614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.940614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.940614 (E_RNA) where: Base-Base interactions energy: -450.398 where: short stacking energy: -216.456 Base-Backbone interact. energy: -0.763 local terms energy: -228.778941 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -610.002236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.002236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.002236 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -184.240 Base-Backbone interact. energy: -1.504 local terms energy: -232.210384 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -582.040010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040010 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.956 local terms energy: -206.662610 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -44.225 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -352.879633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.879633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.879633 (E_RNA) where: Base-Base interactions energy: -186.763 where: short stacking energy: -104.630 Base-Backbone interact. energy: -1.215 local terms energy: -164.901906 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -407.852828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.852828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.852828 (E_RNA) where: Base-Base interactions energy: -234.606 where: short stacking energy: -126.138 Base-Backbone interact. energy: 3.687 local terms energy: -176.934628 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -216.496007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.496007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.496007 (E_RNA) where: Base-Base interactions energy: -78.101 where: short stacking energy: -59.559 Base-Backbone interact. energy: 1.625 local terms energy: -140.020148 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -220.570658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.570658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.570658 (E_RNA) where: Base-Base interactions energy: -77.413 where: short stacking energy: -71.062 Base-Backbone interact. energy: 0.643 local terms energy: -143.800766 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -832.936783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.936783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.936783 (E_RNA) where: Base-Base interactions energy: -573.570 where: short stacking energy: -245.316 Base-Backbone interact. energy: -1.421 local terms energy: -257.946428 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -69.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -763.563549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.563549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.563549 (E_RNA) where: Base-Base interactions energy: -517.495 where: short stacking energy: -205.224 Base-Backbone interact. energy: -1.534 local terms energy: -244.534784 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -58.323 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -713.939278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.939278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.939278 (E_RNA) where: Base-Base interactions energy: -451.080 where: short stacking energy: -220.210 Base-Backbone interact. energy: -0.718 local terms energy: -262.141339 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -68.768 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -679.432785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.432785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.432785 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -201.258 Base-Backbone interact. energy: 1.497 local terms energy: -252.245289 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -664.561376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.561376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.561376 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -178.829 Base-Backbone interact. energy: -0.689 local terms energy: -215.323375 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -569.809598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.809598 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.406 local terms energy: -204.531920 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -340.958356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.958356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.958356 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -105.982 Base-Backbone interact. energy: 0.384 local terms energy: -165.506233 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -397.613300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.613300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.613300 (E_RNA) where: Base-Base interactions energy: -230.420 where: short stacking energy: -103.373 Base-Backbone interact. energy: 1.068 local terms energy: -168.261339 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -235.159132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.159132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.159132 (E_RNA) where: Base-Base interactions energy: -94.554 where: short stacking energy: -80.202 Base-Backbone interact. energy: 1.654 local terms energy: -142.259017 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -208.314928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.314928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.314928 (E_RNA) where: Base-Base interactions energy: -92.331 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.227 local terms energy: -115.756053 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: 6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -830.311122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.311122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.311122 (E_RNA) where: Base-Base interactions energy: -561.508 where: short stacking energy: -246.857 Base-Backbone interact. energy: -0.921 local terms energy: -267.882194 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -738.232737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.232737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.232737 (E_RNA) where: Base-Base interactions energy: -520.288 where: short stacking energy: -221.478 Base-Backbone interact. energy: 0.010 local terms energy: -217.954591 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -56.178 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -730.172868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.172868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.172868 (E_RNA) where: Base-Base interactions energy: -472.853 where: short stacking energy: -232.882 Base-Backbone interact. energy: -3.735 local terms energy: -253.585044 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -698.742403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.742403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.742403 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -226.727 Base-Backbone interact. energy: -0.249 local terms energy: -254.861515 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -71.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -675.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.930000 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -195.488 Base-Backbone interact. energy: -0.612 local terms energy: -235.427431 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -564.865953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865953 (E_RNA) where: Base-Base interactions energy: -347.538 where: short stacking energy: -174.964 Base-Backbone interact. energy: 0.373 local terms energy: -217.701760 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -425.571657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.571657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.571657 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -125.122 Base-Backbone interact. energy: -1.427 local terms energy: -190.843274 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -29.531 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -334.571553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.571553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.571553 (E_RNA) where: Base-Base interactions energy: -172.122 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.450 local terms energy: -162.000246 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -14.094 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: 42 Temperature: 1.300000 Total energy: -256.239072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.239072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.239072 (E_RNA) where: Base-Base interactions energy: -111.114 where: short stacking energy: -76.363 Base-Backbone interact. energy: -2.108 local terms energy: -143.017113 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: 4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -218.588236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.588236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.588236 (E_RNA) where: Base-Base interactions energy: -87.239 where: short stacking energy: -72.230 Base-Backbone interact. energy: -1.001 local terms energy: -130.348829 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -804.479430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.479430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.479430 (E_RNA) where: Base-Base interactions energy: -539.341 where: short stacking energy: -243.102 Base-Backbone interact. energy: -1.324 local terms energy: -263.813883 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -69.178 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -756.539818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.539818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.539818 (E_RNA) where: Base-Base interactions energy: -493.125 where: short stacking energy: -210.450 Base-Backbone interact. energy: -0.800 local terms energy: -262.614463 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -731.073153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.073153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.073153 (E_RNA) where: Base-Base interactions energy: -473.792 where: short stacking energy: -227.061 Base-Backbone interact. energy: -0.839 local terms energy: -256.442380 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -700.895576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.895576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.895576 (E_RNA) where: Base-Base interactions energy: -462.404 where: short stacking energy: -230.808 Base-Backbone interact. energy: -1.122 local terms energy: -237.369995 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -641.826077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.826077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.826077 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -206.729 Base-Backbone interact. energy: -0.959 local terms energy: -232.096370 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -52.196 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -643.237300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.237300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.237300 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -185.422 Base-Backbone interact. energy: -0.381 local terms energy: -227.389228 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -441.045249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.045249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.045249 (E_RNA) where: Base-Base interactions energy: -248.924 where: short stacking energy: -127.370 Base-Backbone interact. energy: -1.395 local terms energy: -190.725982 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -25.943 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -315.751130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.751130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.751130 (E_RNA) where: Base-Base interactions energy: -143.953 where: short stacking energy: -94.692 Base-Backbone interact. energy: -3.285 local terms energy: -168.512371 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -18.262 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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -217.983588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.983588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.983588 (E_RNA) where: Base-Base interactions energy: -79.429 where: short stacking energy: -72.120 Base-Backbone interact. energy: 1.780 local terms energy: -140.334080 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -199.878946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.878946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.878946 (E_RNA) where: Base-Base interactions energy: -70.562 where: short stacking energy: -69.026 Base-Backbone interact. energy: 0.588 local terms energy: -129.904789 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: 2.614 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -816.754445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.754445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.754445 (E_RNA) where: Base-Base interactions energy: -549.509 where: short stacking energy: -247.111 Base-Backbone interact. energy: -1.063 local terms energy: -266.182484 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -71.461 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -741.629054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.629054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.629054 (E_RNA) where: Base-Base interactions energy: -502.682 where: short stacking energy: -217.603 Base-Backbone interact. energy: -2.239 local terms energy: -236.707620 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -58.826 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: 44 Temperature: 1.000000 Total energy: -739.430691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.430691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.430691 (E_RNA) where: Base-Base interactions energy: -485.453 where: short stacking energy: -223.424 Base-Backbone interact. energy: -0.424 local terms energy: -253.554086 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -724.769012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.769012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.769012 (E_RNA) where: Base-Base interactions energy: -500.511 where: short stacking energy: -230.068 Base-Backbone interact. energy: -0.746 local terms energy: -223.512046 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -62.384 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: 44 Temperature: 1.100000 Total energy: -671.544987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.544987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.544987 (E_RNA) where: Base-Base interactions energy: -445.848 where: short stacking energy: -197.466 Base-Backbone interact. energy: -1.627 local terms energy: -224.069320 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -53.264 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -605.456540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.456540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456540 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -206.645 Base-Backbone interact. energy: -1.565 local terms energy: -205.039276 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -439.219607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.219607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.219607 (E_RNA) where: Base-Base interactions energy: -246.905 where: short stacking energy: -131.942 Base-Backbone interact. energy: 1.768 local terms energy: -194.082323 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -343.094067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.094067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.094067 (E_RNA) where: Base-Base interactions energy: -163.574 where: short stacking energy: -104.739 Base-Backbone interact. energy: -1.041 local terms energy: -178.479660 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -223.622242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.622242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.622242 (E_RNA) where: Base-Base interactions energy: -77.113 where: short stacking energy: -74.727 Base-Backbone interact. energy: -0.585 local terms energy: -145.924463 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -223.986826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.986826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.986826 (E_RNA) where: Base-Base interactions energy: -101.002 where: short stacking energy: -72.602 Base-Backbone interact. energy: -2.861 local terms energy: -120.124423 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: 4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -822.355086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.355086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.355086 (E_RNA) where: Base-Base interactions energy: -556.863 where: short stacking energy: -257.353 Base-Backbone interact. energy: -2.443 local terms energy: -263.049760 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -68.922 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -747.720262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.720262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.720262 (E_RNA) where: Base-Base interactions energy: -510.916 where: short stacking energy: -217.757 Base-Backbone interact. energy: -1.273 local terms energy: -235.531250 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -735.496744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.496744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.496744 (E_RNA) where: Base-Base interactions energy: -472.192 where: short stacking energy: -221.500 Base-Backbone interact. energy: -1.170 local terms energy: -262.135155 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -718.399311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.399311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.399311 (E_RNA) where: Base-Base interactions energy: -482.427 where: short stacking energy: -231.864 Base-Backbone interact. energy: -3.111 local terms energy: -232.861277 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -62.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -685.738933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.738933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.738933 (E_RNA) where: Base-Base interactions energy: -477.155 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.556 local terms energy: -208.027826 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -56.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -615.553331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.553331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.553331 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -180.628 Base-Backbone interact. energy: -1.896 local terms energy: -232.208361 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -442.796515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.796515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.796515 (E_RNA) where: Base-Base interactions energy: -261.923 where: short stacking energy: -138.751 Base-Backbone interact. energy: 1.535 local terms energy: -182.408402 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -344.280275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.280275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.280275 (E_RNA) where: Base-Base interactions energy: -154.076 where: short stacking energy: -104.391 Base-Backbone interact. energy: 0.670 local terms energy: -190.874933 where: bonds (distance) C4'-P energy: -54.078 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -238.507317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.507317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507317 (E_RNA) where: Base-Base interactions energy: -86.289 where: short stacking energy: -70.004 Base-Backbone interact. energy: -0.019 local terms energy: -152.199590 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -214.159347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.159347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.159347 (E_RNA) where: Base-Base interactions energy: -66.598 where: short stacking energy: -54.023 Base-Backbone interact. energy: -0.758 local terms energy: -146.803267 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: 5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -822.111495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.111495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.111495 (E_RNA) where: Base-Base interactions energy: -551.042 where: short stacking energy: -245.531 Base-Backbone interact. energy: 0.475 local terms energy: -271.544279 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -772.982898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.982898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.982898 (E_RNA) where: Base-Base interactions energy: -515.555 where: short stacking energy: -228.760 Base-Backbone interact. energy: -0.755 local terms energy: -256.672526 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -730.269541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.269541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.269541 (E_RNA) where: Base-Base interactions energy: -489.085 where: short stacking energy: -211.451 Base-Backbone interact. energy: -0.240 local terms energy: -240.944579 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -38.309 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -718.110207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.110207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.110207 (E_RNA) where: Base-Base interactions energy: -473.706 where: short stacking energy: -226.588 Base-Backbone interact. energy: -0.595 local terms energy: -243.809300 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -64.058 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: 46 Temperature: 1.100000 Total energy: -682.138111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.138111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.138111 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -204.727 Base-Backbone interact. energy: -1.403 local terms energy: -240.477357 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -59.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -588.080288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080288 (E_RNA) where: Base-Base interactions energy: -376.422 where: short stacking energy: -197.573 Base-Backbone interact. energy: -0.095 local terms energy: -211.563097 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -53.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -455.912381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.912381 (E_RNA) where: Base-Base interactions energy: -269.014 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.675 local terms energy: -186.222798 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -29.090 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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -358.656001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.656001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.656001 (E_RNA) where: Base-Base interactions energy: -173.978 where: short stacking energy: -107.831 Base-Backbone interact. energy: -1.602 local terms energy: -183.076960 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -262.036976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.036976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.036976 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -89.297 Base-Backbone interact. energy: -0.785 local terms energy: -160.441509 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -231.090019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.090019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.090019 (E_RNA) where: Base-Base interactions energy: -106.187 where: short stacking energy: -69.402 Base-Backbone interact. energy: 0.368 local terms energy: -125.271220 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: 4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -837.659480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.659480 (E_RNA) where: Base-Base interactions energy: -570.220 where: short stacking energy: -243.283 Base-Backbone interact. energy: -0.832 local terms energy: -266.607758 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -69.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -768.149450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.149450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.149450 (E_RNA) where: Base-Base interactions energy: -524.159 where: short stacking energy: -225.179 Base-Backbone interact. energy: 1.179 local terms energy: -245.169410 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -52.831 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -68.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -737.057527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.057527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.057527 (E_RNA) where: Base-Base interactions energy: -481.347 where: short stacking energy: -227.999 Base-Backbone interact. energy: -0.117 local terms energy: -255.593425 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -70.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -683.000212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.000212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.000212 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -221.327 Base-Backbone interact. energy: -0.376 local terms energy: -227.663756 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -695.891066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.891066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.891066 (E_RNA) where: Base-Base interactions energy: -452.544 where: short stacking energy: -212.983 Base-Backbone interact. energy: -1.181 local terms energy: -242.166120 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -56.275 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: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -609.304926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.304926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.304926 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -199.747 Base-Backbone interact. energy: -0.133 local terms energy: -232.385804 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -57.164 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -432.809413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.809413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.809413 (E_RNA) where: Base-Base interactions energy: -242.394 where: short stacking energy: -116.542 Base-Backbone interact. energy: -3.453 local terms energy: -186.962657 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -347.652090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.652090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.652090 (E_RNA) where: Base-Base interactions energy: -172.770 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.463 local terms energy: -174.418389 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -240.335880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.335880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.335880 (E_RNA) where: Base-Base interactions energy: -91.323 where: short stacking energy: -80.554 Base-Backbone interact. energy: -2.847 local terms energy: -146.166022 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -8.907 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: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -213.512434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.512434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.512434 (E_RNA) where: Base-Base interactions energy: -70.563 where: short stacking energy: -58.974 Base-Backbone interact. energy: -0.921 local terms energy: -142.027948 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: 2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -832.054006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.054006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.054006 (E_RNA) where: Base-Base interactions energy: -566.263 where: short stacking energy: -249.469 Base-Backbone interact. energy: -1.254 local terms energy: -264.536968 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -72.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -775.246209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.246209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.246209 (E_RNA) where: Base-Base interactions energy: -529.422 where: short stacking energy: -230.700 Base-Backbone interact. energy: 0.096 local terms energy: -245.920753 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -66.848 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: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -739.569304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.569304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.569304 (E_RNA) where: Base-Base interactions energy: -480.684 where: short stacking energy: -220.767 Base-Backbone interact. energy: 0.541 local terms energy: -259.426576 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -685.801438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.801438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.801438 (E_RNA) where: Base-Base interactions energy: -451.595 where: short stacking energy: -212.642 Base-Backbone interact. energy: -1.139 local terms energy: -233.067414 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -684.093347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.093347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.093347 (E_RNA) where: Base-Base interactions energy: -447.556 where: short stacking energy: -201.704 Base-Backbone interact. energy: -1.383 local terms energy: -235.154686 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -596.961360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961360 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -177.944 Base-Backbone interact. energy: -1.116 local terms energy: -191.866025 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -463.470394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.470394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.470394 (E_RNA) where: Base-Base interactions energy: -282.069 where: short stacking energy: -139.070 Base-Backbone interact. energy: -0.438 local terms energy: -180.963763 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -26.224 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: 48 Temperature: 1.250000 Total energy: -312.240789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.240789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.240789 (E_RNA) where: Base-Base interactions energy: -156.769 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.952 local terms energy: -154.519671 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -26.036 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: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -250.246070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.246070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.246070 (E_RNA) where: Base-Base interactions energy: -102.013 where: short stacking energy: -77.568 Base-Backbone interact. energy: -0.625 local terms energy: -147.608290 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -9.594 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: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -218.891860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.891860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.891860 (E_RNA) where: Base-Base interactions energy: -53.834 where: short stacking energy: -48.994 Base-Backbone interact. energy: 3.055 local terms energy: -168.113257 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: 6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -826.543381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.543381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.543381 (E_RNA) where: Base-Base interactions energy: -547.731 where: short stacking energy: -252.087 Base-Backbone interact. energy: -0.591 local terms energy: -278.221165 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -74.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -765.526275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.526275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.526275 (E_RNA) where: Base-Base interactions energy: -540.043 where: short stacking energy: -234.627 Base-Backbone interact. energy: -1.325 local terms energy: -224.158023 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -35.122 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -724.849988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.849988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.849988 (E_RNA) where: Base-Base interactions energy: -475.362 where: short stacking energy: -214.362 Base-Backbone interact. energy: 0.545 local terms energy: -250.032845 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -55.239 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -723.042973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.042973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.042973 (E_RNA) where: Base-Base interactions energy: -488.610 where: short stacking energy: -216.484 Base-Backbone interact. energy: -2.148 local terms energy: -232.284612 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -63.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -644.466298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.466298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.466298 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -181.211 Base-Backbone interact. energy: -0.227 local terms energy: -229.228032 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -584.570360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570360 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -182.534 Base-Backbone interact. energy: -1.914 local terms energy: -209.089809 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -484.269998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.269998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269998 (E_RNA) where: Base-Base interactions energy: -295.234 where: short stacking energy: -157.701 Base-Backbone interact. energy: -1.095 local terms energy: -187.941084 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -323.778511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.778511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.778511 (E_RNA) where: Base-Base interactions energy: -163.377 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.429 local terms energy: -159.973269 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -11.810 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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -249.965555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.965555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.965555 (E_RNA) where: Base-Base interactions energy: -120.617 where: short stacking energy: -78.880 Base-Backbone interact. energy: 0.217 local terms energy: -129.565229 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -212.476217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.476217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.476217 (E_RNA) where: Base-Base interactions energy: -88.688 where: short stacking energy: -68.637 Base-Backbone interact. energy: 0.483 local terms energy: -124.270257 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: 6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -814.349400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.349400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.349400 (E_RNA) where: Base-Base interactions energy: -545.199 where: short stacking energy: -253.723 Base-Backbone interact. energy: -0.943 local terms energy: -268.207495 where: bonds (distance) C4'-P energy: -49.896 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -740.303211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.303211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.303211 (E_RNA) where: Base-Base interactions energy: -500.607 where: short stacking energy: -224.809 Base-Backbone interact. energy: -1.917 local terms energy: -237.779193 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -765.903081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.903081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.903081 (E_RNA) where: Base-Base interactions energy: -520.901 where: short stacking energy: -233.857 Base-Backbone interact. energy: -0.121 local terms energy: -244.881254 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -71.781 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -739.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.023954 (E_RNA) where: Base-Base interactions energy: -479.682 where: short stacking energy: -229.851 Base-Backbone interact. energy: -0.884 local terms energy: -258.457580 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -39.961 tors. eta vs tors. theta energy: -69.621 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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -697.871202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.871202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.871202 (E_RNA) where: Base-Base interactions energy: -485.713 where: short stacking energy: -209.781 Base-Backbone interact. energy: -0.328 local terms energy: -211.830025 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -599.118374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118374 (E_RNA) where: Base-Base interactions energy: -382.531 where: short stacking energy: -186.625 Base-Backbone interact. energy: -0.496 local terms energy: -216.091779 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -455.533245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.533245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.533245 (E_RNA) where: Base-Base interactions energy: -271.920 where: short stacking energy: -131.453 Base-Backbone interact. energy: -0.513 local terms energy: -183.100259 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -31.571 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -339.418482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.418482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.418482 (E_RNA) where: Base-Base interactions energy: -174.121 where: short stacking energy: -100.817 Base-Backbone interact. energy: 0.481 local terms energy: -165.778896 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -5.925 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -253.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.838662 (E_RNA) where: Base-Base interactions energy: -76.019 where: short stacking energy: -69.960 Base-Backbone interact. energy: 0.551 local terms energy: -178.370301 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -7.417 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: 50 Temperature: 1.350000 Total energy: -216.583558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.583558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.583558 (E_RNA) where: Base-Base interactions energy: -97.032 where: short stacking energy: -61.505 Base-Backbone interact. energy: 0.382 local terms energy: -119.934019 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: 10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -796.130078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.130078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.130078 (E_RNA) where: Base-Base interactions energy: -553.229 where: short stacking energy: -246.216 Base-Backbone interact. energy: 1.480 local terms energy: -244.380708 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -64.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -793.128231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.128231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.128231 (E_RNA) where: Base-Base interactions energy: -520.277 where: short stacking energy: -232.639 Base-Backbone interact. energy: 0.117 local terms energy: -272.967905 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -73.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -717.618158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.618158 (E_RNA) where: Base-Base interactions energy: -470.443 where: short stacking energy: -224.315 Base-Backbone interact. energy: -0.804 local terms energy: -246.370830 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -767.725829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.725829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.725829 (E_RNA) where: Base-Base interactions energy: -513.761 where: short stacking energy: -236.765 Base-Backbone interact. energy: -1.592 local terms energy: -252.372597 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -71.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -721.608723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.608723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.608723 (E_RNA) where: Base-Base interactions energy: -491.811 where: short stacking energy: -229.649 Base-Backbone interact. energy: 1.032 local terms energy: -230.830096 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -27.181 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -596.566841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566841 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.450 local terms energy: -215.995318 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -46.959 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: 51 Temperature: 1.200000 Total energy: -409.648409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.648409 (E_RNA) where: Base-Base interactions energy: -234.356 where: short stacking energy: -118.161 Base-Backbone interact. energy: -1.613 local terms energy: -173.679088 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -341.023187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.023187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.023187 (E_RNA) where: Base-Base interactions energy: -179.322 where: short stacking energy: -101.324 Base-Backbone interact. energy: -2.002 local terms energy: -159.699184 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -241.978743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.978743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.978743 (E_RNA) where: Base-Base interactions energy: -97.967 where: short stacking energy: -82.346 Base-Backbone interact. energy: -1.503 local terms energy: -142.509149 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: 4.845 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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -243.402366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.402366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.402366 (E_RNA) where: Base-Base interactions energy: -104.446 where: short stacking energy: -76.728 Base-Backbone interact. energy: 4.530 local terms energy: -143.485847 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -815.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.497264 (E_RNA) where: Base-Base interactions energy: -542.727 where: short stacking energy: -239.377 Base-Backbone interact. energy: 0.474 local terms energy: -273.244373 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -72.913 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: 52 Temperature: 0.950000 Total energy: -826.073086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.073086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.073086 (E_RNA) where: Base-Base interactions energy: -553.300 where: short stacking energy: -251.172 Base-Backbone interact. energy: -0.410 local terms energy: -272.362582 where: bonds (distance) C4'-P energy: -51.947 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -74.827 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -747.443878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.443878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.443878 (E_RNA) where: Base-Base interactions energy: -496.435 where: short stacking energy: -226.514 Base-Backbone interact. energy: -0.737 local terms energy: -250.271911 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -64.018 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: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -719.288980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.288980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.288980 (E_RNA) where: Base-Base interactions energy: -475.673 where: short stacking energy: -210.371 Base-Backbone interact. energy: -0.182 local terms energy: -243.434281 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -748.508756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.508756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.508756 (E_RNA) where: Base-Base interactions energy: -506.607 where: short stacking energy: -228.877 Base-Backbone interact. energy: -0.782 local terms energy: -241.119971 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -578.570073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.570073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.570073 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.962 local terms energy: -198.664163 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -347.083568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.083568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.083568 (E_RNA) where: Base-Base interactions energy: -167.809 where: short stacking energy: -109.023 Base-Backbone interact. energy: -1.752 local terms energy: -177.522812 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -424.193902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.193902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.193902 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -137.928 Base-Backbone interact. energy: -2.582 local terms energy: -162.542012 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -236.749070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.749070 (E_RNA) where: Base-Base interactions energy: -97.335 where: short stacking energy: -70.140 Base-Backbone interact. energy: 0.295 local terms energy: -139.709454 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -222.465223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.465223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.465223 (E_RNA) where: Base-Base interactions energy: -79.545 where: short stacking energy: -69.816 Base-Backbone interact. energy: 1.860 local terms energy: -144.780599 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: 5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -812.282516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.282516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.282516 (E_RNA) where: Base-Base interactions energy: -557.231 where: short stacking energy: -242.585 Base-Backbone interact. energy: -0.560 local terms energy: -254.490977 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -806.912685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.912685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.912685 (E_RNA) where: Base-Base interactions energy: -545.113 where: short stacking energy: -243.392 Base-Backbone interact. energy: -0.937 local terms energy: -260.862617 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -71.855 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: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -790.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.501422 (E_RNA) where: Base-Base interactions energy: -526.167 where: short stacking energy: -236.950 Base-Backbone interact. energy: -0.862 local terms energy: -263.471819 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -70.173 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -760.830118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.830118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.830118 (E_RNA) where: Base-Base interactions energy: -525.919 where: short stacking energy: -240.741 Base-Backbone interact. energy: 0.138 local terms energy: -235.048834 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -706.263795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.263795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.263795 (E_RNA) where: Base-Base interactions energy: -489.019 where: short stacking energy: -198.198 Base-Backbone interact. energy: -1.901 local terms energy: -215.343335 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -65.369 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -571.638032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.638032 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.616 local terms energy: -212.156674 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -357.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.215742 (E_RNA) where: Base-Base interactions energy: -199.403 where: short stacking energy: -117.703 Base-Backbone interact. energy: -0.643 local terms energy: -157.169519 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -409.613750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.613750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.613750 (E_RNA) where: Base-Base interactions energy: -243.205 where: short stacking energy: -128.114 Base-Backbone interact. energy: 0.088 local terms energy: -166.496094 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -19.890 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -235.811088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.811088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.811088 (E_RNA) where: Base-Base interactions energy: -76.922 where: short stacking energy: -63.670 Base-Backbone interact. energy: -0.840 local terms energy: -158.048931 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: 0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -209.476125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.476125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.476125 (E_RNA) where: Base-Base interactions energy: -77.978 where: short stacking energy: -60.456 Base-Backbone interact. energy: 0.670 local terms energy: -132.168709 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.284 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: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -828.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.314958 (E_RNA) where: Base-Base interactions energy: -561.745 where: short stacking energy: -252.822 Base-Backbone interact. energy: -0.493 local terms energy: -266.076941 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -798.952198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.952198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.952198 (E_RNA) where: Base-Base interactions energy: -539.806 where: short stacking energy: -250.301 Base-Backbone interact. energy: -1.212 local terms energy: -257.935029 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -76.721 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: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -795.691212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.691212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.691212 (E_RNA) where: Base-Base interactions energy: -540.297 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.695 local terms energy: -254.699398 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -68.934 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -743.127106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.127106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.127106 (E_RNA) where: Base-Base interactions energy: -501.642 where: short stacking energy: -220.856 Base-Backbone interact. energy: -1.222 local terms energy: -240.262754 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -697.669434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.669434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.669434 (E_RNA) where: Base-Base interactions energy: -475.493 where: short stacking energy: -211.952 Base-Backbone interact. energy: -1.436 local terms energy: -220.740809 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -62.297 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -590.920550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.920550 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -194.059 Base-Backbone interact. energy: 0.350 local terms energy: -200.984532 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -41.951 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -415.228624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.228624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.228624 (E_RNA) where: Base-Base interactions energy: -231.598 where: short stacking energy: -129.118 Base-Backbone interact. energy: -0.725 local terms energy: -182.905750 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -19.067 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -337.506928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.506928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.506928 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -91.848 Base-Backbone interact. energy: 1.255 local terms energy: -177.938364 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -245.301706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.301706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.301706 (E_RNA) where: Base-Base interactions energy: -100.632 where: short stacking energy: -88.427 Base-Backbone interact. energy: 0.376 local terms energy: -145.046026 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -227.441966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.441966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.441966 (E_RNA) where: Base-Base interactions energy: -65.962 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.632 local terms energy: -160.847880 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -832.296207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.296207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.296207 (E_RNA) where: Base-Base interactions energy: -553.051 where: short stacking energy: -247.673 Base-Backbone interact. energy: -0.202 local terms energy: -279.043220 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -76.406 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -817.024250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.024250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.024250 (E_RNA) where: Base-Base interactions energy: -566.717 where: short stacking energy: -239.600 Base-Backbone interact. energy: -1.556 local terms energy: -248.751614 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -72.619 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -795.465572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.465572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.465572 (E_RNA) where: Base-Base interactions energy: -530.370 where: short stacking energy: -253.899 Base-Backbone interact. energy: -0.748 local terms energy: -264.347445 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -77.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -742.189901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.189901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.189901 (E_RNA) where: Base-Base interactions energy: -505.357 where: short stacking energy: -211.705 Base-Backbone interact. energy: 1.172 local terms energy: -238.005447 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -36.352 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -713.786745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.786745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.786745 (E_RNA) where: Base-Base interactions energy: -464.437 where: short stacking energy: -215.585 Base-Backbone interact. energy: -0.297 local terms energy: -249.053526 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -65.491 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -622.031957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.031957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.031957 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -198.727 Base-Backbone interact. energy: -0.952 local terms energy: -217.526307 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -418.137959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.137959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.137959 (E_RNA) where: Base-Base interactions energy: -254.475 where: short stacking energy: -139.379 Base-Backbone interact. energy: -1.657 local terms energy: -162.006117 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -357.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.584208 (E_RNA) where: Base-Base interactions energy: -180.559 where: short stacking energy: -100.151 Base-Backbone interact. energy: -1.583 local terms energy: -175.442219 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -259.355801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.355801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.355801 (E_RNA) where: Base-Base interactions energy: -119.009 where: short stacking energy: -84.169 Base-Backbone interact. energy: 0.413 local terms energy: -140.760565 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -19.206 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: 55 Temperature: 1.350000 Total energy: -223.593774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.593774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.593774 (E_RNA) where: Base-Base interactions energy: -77.914 where: short stacking energy: -46.089 Base-Backbone interact. energy: 1.840 local terms energy: -147.520365 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: 0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -841.372221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.372221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.372221 (E_RNA) where: Base-Base interactions energy: -564.610 where: short stacking energy: -242.223 Base-Backbone interact. energy: -1.737 local terms energy: -275.025531 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -64.153 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -69.573 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: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -831.771181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.771181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.771181 (E_RNA) where: Base-Base interactions energy: -569.229 where: short stacking energy: -236.656 Base-Backbone interact. energy: -2.046 local terms energy: -260.496424 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -68.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -783.723768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.723768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.723768 (E_RNA) where: Base-Base interactions energy: -516.854 where: short stacking energy: -233.974 Base-Backbone interact. energy: -1.342 local terms energy: -265.527369 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -69.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -759.798937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.798937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.798937 (E_RNA) where: Base-Base interactions energy: -520.184 where: short stacking energy: -203.943 Base-Backbone interact. energy: -2.304 local terms energy: -237.311537 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -744.842257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.842257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.842257 (E_RNA) where: Base-Base interactions energy: -492.769 where: short stacking energy: -228.861 Base-Backbone interact. energy: -1.796 local terms energy: -250.277424 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -70.264 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -580.241763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241763 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.187 local terms energy: -199.990376 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -413.853101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.853101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.853101 (E_RNA) where: Base-Base interactions energy: -231.536 where: short stacking energy: -129.271 Base-Backbone interact. energy: -1.093 local terms energy: -181.224565 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -27.597 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -323.810756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.810756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.810756 (E_RNA) where: Base-Base interactions energy: -160.201 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.718 local terms energy: -162.892025 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -22.493 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -232.072089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.072089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.072089 (E_RNA) where: Base-Base interactions energy: -93.792 where: short stacking energy: -64.605 Base-Backbone interact. energy: -1.692 local terms energy: -136.587905 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: 5.675 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: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -227.042273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.042273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.042273 (E_RNA) where: Base-Base interactions energy: -70.059 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.165 local terms energy: -156.818907 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: 5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -847.660607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.660607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.660607 (E_RNA) where: Base-Base interactions energy: -572.852 where: short stacking energy: -264.507 Base-Backbone interact. energy: -1.102 local terms energy: -273.706956 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -58.369 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -821.638029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.638029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.638029 (E_RNA) where: Base-Base interactions energy: -559.687 where: short stacking energy: -254.163 Base-Backbone interact. energy: -1.605 local terms energy: -260.346163 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -72.005 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -795.955655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.955655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.955655 (E_RNA) where: Base-Base interactions energy: -543.047 where: short stacking energy: -254.391 Base-Backbone interact. energy: 0.568 local terms energy: -253.476556 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -766.916150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.916150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.916150 (E_RNA) where: Base-Base interactions energy: -526.125 where: short stacking energy: -241.562 Base-Backbone interact. energy: -0.355 local terms energy: -240.435779 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -64.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -750.491214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.491214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.491214 (E_RNA) where: Base-Base interactions energy: -522.176 where: short stacking energy: -197.896 Base-Backbone interact. energy: -1.200 local terms energy: -227.114781 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -571.222668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222668 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.786 local terms energy: -206.460116 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -31.975 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -426.954325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.954325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.954325 (E_RNA) where: Base-Base interactions energy: -249.126 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.758 local terms energy: -177.070198 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -297.362317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.362317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.362317 (E_RNA) where: Base-Base interactions energy: -144.356 where: short stacking energy: -94.376 Base-Backbone interact. energy: 1.843 local terms energy: -154.849618 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -254.210225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.210225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.210225 (E_RNA) where: Base-Base interactions energy: -92.485 where: short stacking energy: -83.959 Base-Backbone interact. energy: -1.858 local terms energy: -159.867256 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -5.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -201.853661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.853661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.853661 (E_RNA) where: Base-Base interactions energy: -74.903 where: short stacking energy: -74.478 Base-Backbone interact. energy: 0.457 local terms energy: -127.407922 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -851.879074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.879074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.879074 (E_RNA) where: Base-Base interactions energy: -583.728 where: short stacking energy: -266.405 Base-Backbone interact. energy: -0.877 local terms energy: -267.274085 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -76.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -800.103984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.103984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.103984 (E_RNA) where: Base-Base interactions energy: -536.797 where: short stacking energy: -239.323 Base-Backbone interact. energy: 0.134 local terms energy: -263.441360 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -71.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -772.688116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.688116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.688116 (E_RNA) where: Base-Base interactions energy: -510.074 where: short stacking energy: -235.841 Base-Backbone interact. energy: -2.721 local terms energy: -259.893292 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -73.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -762.450748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.450748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.450748 (E_RNA) where: Base-Base interactions energy: -508.609 where: short stacking energy: -239.632 Base-Backbone interact. energy: 0.063 local terms energy: -253.904954 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -68.159 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: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -798.292664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.292664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.292664 (E_RNA) where: Base-Base interactions energy: -554.140 where: short stacking energy: -225.787 Base-Backbone interact. energy: -0.441 local terms energy: -243.711321 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -592.729371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729371 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.516 local terms energy: -209.453031 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -46.835 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -441.660474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.660474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.660474 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -118.955 Base-Backbone interact. energy: -1.582 local terms energy: -188.650405 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -24.559 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -334.088865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.088865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.088865 (E_RNA) where: Base-Base interactions energy: -179.247 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.007 local terms energy: -154.834721 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -246.442076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.442076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.442076 (E_RNA) where: Base-Base interactions energy: -88.866 where: short stacking energy: -63.620 Base-Backbone interact. energy: -0.964 local terms energy: -156.611999 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -209.893290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.893290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.893290 (E_RNA) where: Base-Base interactions energy: -72.644 where: short stacking energy: -72.706 Base-Backbone interact. energy: 0.747 local terms energy: -137.996736 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: 9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -858.216814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.216814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.216814 (E_RNA) where: Base-Base interactions energy: -567.468 where: short stacking energy: -254.305 Base-Backbone interact. energy: -0.902 local terms energy: -289.846393 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -793.004908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.004908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.004908 (E_RNA) where: Base-Base interactions energy: -535.857 where: short stacking energy: -225.578 Base-Backbone interact. energy: -0.350 local terms energy: -256.797293 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -39.587 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -772.241585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.241585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.241585 (E_RNA) where: Base-Base interactions energy: -521.877 where: short stacking energy: -244.504 Base-Backbone interact. energy: -1.104 local terms energy: -249.260294 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -766.858608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.858608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.858608 (E_RNA) where: Base-Base interactions energy: -525.656 where: short stacking energy: -240.356 Base-Backbone interact. energy: 1.029 local terms energy: -242.232425 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -65.255 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -745.378072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.378072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.378072 (E_RNA) where: Base-Base interactions energy: -510.351 where: short stacking energy: -213.686 Base-Backbone interact. energy: -2.474 local terms energy: -232.553290 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -60.723 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -58.977 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: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -587.156963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156963 (E_RNA) where: Base-Base interactions energy: -368.593 where: short stacking energy: -186.064 Base-Backbone interact. energy: 2.662 local terms energy: -221.226015 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -432.818700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.818700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.818700 (E_RNA) where: Base-Base interactions energy: -255.647 where: short stacking energy: -127.294 Base-Backbone interact. energy: -1.633 local terms energy: -175.539491 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -275.721244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.721244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.721244 (E_RNA) where: Base-Base interactions energy: -109.123 where: short stacking energy: -79.674 Base-Backbone interact. energy: 0.382 local terms energy: -166.980063 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -322.762196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.762196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.762196 (E_RNA) where: Base-Base interactions energy: -146.102 where: short stacking energy: -89.979 Base-Backbone interact. energy: -0.357 local terms energy: -176.303397 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -18.002 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: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -228.271794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.271794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.271794 (E_RNA) where: Base-Base interactions energy: -93.527 where: short stacking energy: -79.657 Base-Backbone interact. energy: -1.055 local terms energy: -133.689952 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.120 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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -853.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.109788 (E_RNA) where: Base-Base interactions energy: -576.403 where: short stacking energy: -265.140 Base-Backbone interact. energy: -0.250 local terms energy: -276.457067 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -788.737917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.737917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.737917 (E_RNA) where: Base-Base interactions energy: -527.623 where: short stacking energy: -237.729 Base-Backbone interact. energy: -1.573 local terms energy: -259.542422 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -54.941 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -793.717216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.717216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.717216 (E_RNA) where: Base-Base interactions energy: -535.944 where: short stacking energy: -235.657 Base-Backbone interact. energy: -0.617 local terms energy: -257.156190 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -740.958312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.958312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.958312 (E_RNA) where: Base-Base interactions energy: -512.668 where: short stacking energy: -222.724 Base-Backbone interact. energy: 1.029 local terms energy: -229.319584 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -725.691066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.691066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.691066 (E_RNA) where: Base-Base interactions energy: -505.552 where: short stacking energy: -215.937 Base-Backbone interact. energy: -1.095 local terms energy: -219.043538 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -65.698 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -595.074320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.074320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.074320 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -184.161 Base-Backbone interact. energy: -1.479 local terms energy: -212.080327 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -40.395 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -416.750751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.750751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.750751 (E_RNA) where: Base-Base interactions energy: -228.805 where: short stacking energy: -114.253 Base-Backbone interact. energy: -1.118 local terms energy: -186.827398 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -322.197422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.197422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.197422 (E_RNA) where: Base-Base interactions energy: -157.112 where: short stacking energy: -93.153 Base-Backbone interact. energy: -1.637 local terms energy: -163.448863 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -308.866866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.866866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.866866 (E_RNA) where: Base-Base interactions energy: -144.507 where: short stacking energy: -90.613 Base-Backbone interact. energy: 1.984 local terms energy: -166.343620 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -213.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.351105 (E_RNA) where: Base-Base interactions energy: -68.959 where: short stacking energy: -63.663 Base-Backbone interact. energy: -0.274 local terms energy: -144.118282 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -864.493617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.493617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.493617 (E_RNA) where: Base-Base interactions energy: -596.782 where: short stacking energy: -276.180 Base-Backbone interact. energy: -0.672 local terms energy: -267.039789 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -81.199 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: 61 Temperature: 0.950000 Total energy: -819.864922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.864922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.864922 (E_RNA) where: Base-Base interactions energy: -541.807 where: short stacking energy: -254.217 Base-Backbone interact. energy: -0.237 local terms energy: -277.821271 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -799.392389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.392389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.392389 (E_RNA) where: Base-Base interactions energy: -542.435 where: short stacking energy: -236.870 Base-Backbone interact. energy: -1.366 local terms energy: -255.591030 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -71.001 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -756.599652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.599652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.599652 (E_RNA) where: Base-Base interactions energy: -506.908 where: short stacking energy: -223.909 Base-Backbone interact. energy: 3.840 local terms energy: -253.532139 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -744.837490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.837490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.837490 (E_RNA) where: Base-Base interactions energy: -519.648 where: short stacking energy: -221.182 Base-Backbone interact. energy: 0.242 local terms energy: -225.431605 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -32.986 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: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -621.109961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.109961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.109961 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -195.080 Base-Backbone interact. energy: 0.945 local terms energy: -230.061139 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -57.198 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: 61 Temperature: 1.200000 Total energy: -400.252530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.252530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.252530 (E_RNA) where: Base-Base interactions energy: -230.884 where: short stacking energy: -126.833 Base-Backbone interact. energy: -0.102 local terms energy: -169.266424 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -314.913192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.913192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.913192 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -85.573 Base-Backbone interact. energy: -1.972 local terms energy: -149.327509 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.860 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -330.804159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.804159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.804159 (E_RNA) where: Base-Base interactions energy: -177.195 where: short stacking energy: -98.181 Base-Backbone interact. energy: 5.630 local terms energy: -159.239155 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -213.133165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.133165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.133165 (E_RNA) where: Base-Base interactions energy: -68.559 where: short stacking energy: -58.088 Base-Backbone interact. energy: -0.639 local terms energy: -143.934707 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.708 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -840.835489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.835489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.835489 (E_RNA) where: Base-Base interactions energy: -567.985 where: short stacking energy: -265.896 Base-Backbone interact. energy: -1.914 local terms energy: -270.936494 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -802.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.962150 (E_RNA) where: Base-Base interactions energy: -543.082 where: short stacking energy: -246.829 Base-Backbone interact. energy: -0.655 local terms energy: -259.225006 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -782.986521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.986521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.986521 (E_RNA) where: Base-Base interactions energy: -539.656 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.729 local terms energy: -242.601718 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -61.159 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -721.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.443811 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -218.817 Base-Backbone interact. energy: -0.814 local terms energy: -243.587159 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -744.604099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.604099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.604099 (E_RNA) where: Base-Base interactions energy: -528.592 where: short stacking energy: -218.597 Base-Backbone interact. energy: 0.342 local terms energy: -216.354044 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -592.443324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443324 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -182.574 Base-Backbone interact. energy: 1.357 local terms energy: -214.825785 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -52.525 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -421.790182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.790182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.790182 (E_RNA) where: Base-Base interactions energy: -256.801 where: short stacking energy: -135.372 Base-Backbone interact. energy: 0.875 local terms energy: -165.864758 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -316.204133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.204133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.204133 (E_RNA) where: Base-Base interactions energy: -146.819 where: short stacking energy: -102.691 Base-Backbone interact. energy: -0.852 local terms energy: -168.533305 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -310.145879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.145879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.145879 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -101.159 Base-Backbone interact. energy: -0.514 local terms energy: -146.891250 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -8.345 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -233.367178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.367178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.367178 (E_RNA) where: Base-Base interactions energy: -94.235 where: short stacking energy: -80.153 Base-Backbone interact. energy: -0.956 local terms energy: -138.175381 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -874.413477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.413477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.413477 (E_RNA) where: Base-Base interactions energy: -582.258 where: short stacking energy: -269.567 Base-Backbone interact. energy: -0.348 local terms energy: -291.808162 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -83.337 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -840.193123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.193123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.193123 (E_RNA) where: Base-Base interactions energy: -568.348 where: short stacking energy: -255.488 Base-Backbone interact. energy: 0.212 local terms energy: -272.057856 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -812.271031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.271031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.271031 (E_RNA) where: Base-Base interactions energy: -549.429 where: short stacking energy: -250.976 Base-Backbone interact. energy: -0.671 local terms energy: -262.170813 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -80.001 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: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -768.884240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.884240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.884240 (E_RNA) where: Base-Base interactions energy: -523.150 where: short stacking energy: -216.893 Base-Backbone interact. energy: -1.113 local terms energy: -244.621326 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -699.093282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.093282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.093282 (E_RNA) where: Base-Base interactions energy: -451.233 where: short stacking energy: -214.557 Base-Backbone interact. energy: 0.826 local terms energy: -248.686464 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -589.248104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.248104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248104 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -190.701 Base-Backbone interact. energy: 1.277 local terms energy: -207.467871 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -424.169847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.169847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.169847 (E_RNA) where: Base-Base interactions energy: -247.911 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.799 local terms energy: -175.459317 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -362.600529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.600529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.600529 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.878 local terms energy: -168.934990 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.489 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -277.474226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.474226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474226 (E_RNA) where: Base-Base interactions energy: -124.783 where: short stacking energy: -91.251 Base-Backbone interact. energy: 1.453 local terms energy: -154.144647 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -202.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.771690 (E_RNA) where: Base-Base interactions energy: -79.559 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.095 local terms energy: -123.117134 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: 11.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -849.785668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.785668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.785668 (E_RNA) where: Base-Base interactions energy: -582.940 where: short stacking energy: -260.126 Base-Backbone interact. energy: -1.040 local terms energy: -265.806072 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -76.722 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -812.248523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.248523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.248523 (E_RNA) where: Base-Base interactions energy: -568.415 where: short stacking energy: -251.975 Base-Backbone interact. energy: -1.177 local terms energy: -242.656566 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -73.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -802.805753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.805753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.805753 (E_RNA) where: Base-Base interactions energy: -527.947 where: short stacking energy: -242.172 Base-Backbone interact. energy: -0.680 local terms energy: -274.179081 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -79.033 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -795.238732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.238732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.238732 (E_RNA) where: Base-Base interactions energy: -551.404 where: short stacking energy: -228.210 Base-Backbone interact. energy: 2.695 local terms energy: -246.529061 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -68.312 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -712.327977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.327977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.327977 (E_RNA) where: Base-Base interactions energy: -458.610 where: short stacking energy: -203.946 Base-Backbone interact. energy: -0.517 local terms energy: -253.200884 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -38.816 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -603.656387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656387 (E_RNA) where: Base-Base interactions energy: -373.084 where: short stacking energy: -177.676 Base-Backbone interact. energy: -0.640 local terms energy: -229.932365 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -370.422671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.422671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.422671 (E_RNA) where: Base-Base interactions energy: -205.717 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.413 local terms energy: -164.293274 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -413.111092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.111092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.111092 (E_RNA) where: Base-Base interactions energy: -236.365 where: short stacking energy: -121.690 Base-Backbone interact. energy: -1.945 local terms energy: -174.801524 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -243.757845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.757845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.757845 (E_RNA) where: Base-Base interactions energy: -99.407 where: short stacking energy: -90.017 Base-Backbone interact. energy: 1.294 local terms energy: -145.644362 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -6.090 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: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -223.676098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.676098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.676098 (E_RNA) where: Base-Base interactions energy: -67.693 where: short stacking energy: -46.709 Base-Backbone interact. energy: -1.639 local terms energy: -154.344697 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: 5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -849.758100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.758100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.758100 (E_RNA) where: Base-Base interactions energy: -570.697 where: short stacking energy: -260.979 Base-Backbone interact. energy: -0.093 local terms energy: -278.968769 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -79.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -802.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.136269 (E_RNA) where: Base-Base interactions energy: -538.748 where: short stacking energy: -246.485 Base-Backbone interact. energy: -1.107 local terms energy: -262.281627 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -792.972653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.972653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.972653 (E_RNA) where: Base-Base interactions energy: -528.779 where: short stacking energy: -250.242 Base-Backbone interact. energy: -0.258 local terms energy: -263.935233 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -74.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -782.980670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.980670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.980670 (E_RNA) where: Base-Base interactions energy: -543.549 where: short stacking energy: -231.970 Base-Backbone interact. energy: 3.826 local terms energy: -243.257671 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -719.364710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.364710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.364710 (E_RNA) where: Base-Base interactions energy: -483.548 where: short stacking energy: -229.632 Base-Backbone interact. energy: -0.923 local terms energy: -234.893733 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -63.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -603.843652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843652 (E_RNA) where: Base-Base interactions energy: -393.356 where: short stacking energy: -197.525 Base-Backbone interact. energy: 1.171 local terms energy: -211.658033 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -400.394346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.394346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.394346 (E_RNA) where: Base-Base interactions energy: -211.341 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.497 local terms energy: -188.556647 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -406.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922547 (E_RNA) where: Base-Base interactions energy: -239.568 where: short stacking energy: -110.218 Base-Backbone interact. energy: 1.751 local terms energy: -169.105286 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -252.498865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.498865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.498865 (E_RNA) where: Base-Base interactions energy: -100.614 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.147 local terms energy: -151.737702 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -22.436 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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -240.830559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.830559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.830559 (E_RNA) where: Base-Base interactions energy: -98.998 where: short stacking energy: -72.684 Base-Backbone interact. energy: 0.246 local terms energy: -142.078198 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -859.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.659630 (E_RNA) where: Base-Base interactions energy: -584.858 where: short stacking energy: -262.649 Base-Backbone interact. energy: 2.676 local terms energy: -277.476784 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -73.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -806.776619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.776619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.776619 (E_RNA) where: Base-Base interactions energy: -543.280 where: short stacking energy: -244.588 Base-Backbone interact. energy: 1.394 local terms energy: -264.890724 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -76.137 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -800.356888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.356888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.356888 (E_RNA) where: Base-Base interactions energy: -535.530 where: short stacking energy: -231.185 Base-Backbone interact. energy: -0.514 local terms energy: -264.313163 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -75.784 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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -762.987002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.987002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.987002 (E_RNA) where: Base-Base interactions energy: -528.250 where: short stacking energy: -216.409 Base-Backbone interact. energy: -0.447 local terms energy: -234.289893 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -719.679372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.679372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.679372 (E_RNA) where: Base-Base interactions energy: -483.220 where: short stacking energy: -220.352 Base-Backbone interact. energy: -2.000 local terms energy: -234.458988 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -613.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.996634 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -203.521 Base-Backbone interact. energy: -1.403 local terms energy: -223.438260 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -438.825383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.825383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.825383 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -138.148 Base-Backbone interact. energy: 0.279 local terms energy: -182.117723 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -395.009620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.009620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.009620 (E_RNA) where: Base-Base interactions energy: -223.261 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.751 local terms energy: -170.997144 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -20.268 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: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -229.506796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.506796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.506796 (E_RNA) where: Base-Base interactions energy: -83.423 where: short stacking energy: -62.372 Base-Backbone interact. energy: 1.530 local terms energy: -147.613982 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: 0.765 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -205.226586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.226586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.226586 (E_RNA) where: Base-Base interactions energy: -67.846 where: short stacking energy: -54.459 Base-Backbone interact. energy: -1.384 local terms energy: -135.996271 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: 9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -834.298119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.298119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.298119 (E_RNA) where: Base-Base interactions energy: -556.882 where: short stacking energy: -255.191 Base-Backbone interact. energy: 0.009 local terms energy: -277.424466 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -72.719 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -816.358746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.358746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.358746 (E_RNA) where: Base-Base interactions energy: -552.893 where: short stacking energy: -250.882 Base-Backbone interact. energy: -0.510 local terms energy: -262.955810 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -76.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -785.871012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.871012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.871012 (E_RNA) where: Base-Base interactions energy: -537.734 where: short stacking energy: -230.033 Base-Backbone interact. energy: -0.227 local terms energy: -247.909707 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -788.960995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.960995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.960995 (E_RNA) where: Base-Base interactions energy: -571.449 where: short stacking energy: -228.884 Base-Backbone interact. energy: -0.531 local terms energy: -216.980842 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -63.507 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -684.400747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.400747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.400747 (E_RNA) where: Base-Base interactions energy: -448.232 where: short stacking energy: -217.247 Base-Backbone interact. energy: -2.101 local terms energy: -234.067558 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -56.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -647.333397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.333397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.333397 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -198.525 Base-Backbone interact. energy: -1.625 local terms energy: -215.959372 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -426.146423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.146423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.146423 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -130.726 Base-Backbone interact. energy: 0.735 local terms energy: -185.619229 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -22.446 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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -450.513158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.513158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.513158 (E_RNA) where: Base-Base interactions energy: -271.844 where: short stacking energy: -132.348 Base-Backbone interact. energy: 0.483 local terms energy: -179.152071 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -23.306 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: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -222.799499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.799499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.799499 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -61.950 Base-Backbone interact. energy: -1.746 local terms energy: -154.111665 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: 4.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -218.521072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.521072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521072 (E_RNA) where: Base-Base interactions energy: -71.657 where: short stacking energy: -66.304 Base-Backbone interact. energy: 2.570 local terms energy: -149.433664 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -848.983079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.983079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.983079 (E_RNA) where: Base-Base interactions energy: -582.841 where: short stacking energy: -257.285 Base-Backbone interact. energy: 2.442 local terms energy: -268.584271 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -77.050 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: 68 Temperature: 0.950000 Total energy: -818.989915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.989915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.989915 (E_RNA) where: Base-Base interactions energy: -558.047 where: short stacking energy: -247.076 Base-Backbone interact. energy: -1.166 local terms energy: -259.776351 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -72.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -792.330804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.330804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.330804 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -236.137 Base-Backbone interact. energy: -1.528 local terms energy: -238.613141 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -776.518581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.518581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.518581 (E_RNA) where: Base-Base interactions energy: -527.389 where: short stacking energy: -237.646 Base-Backbone interact. energy: -1.022 local terms energy: -248.107362 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -34.916 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -661.982000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.982000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.982000 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -201.713 Base-Backbone interact. energy: -0.927 local terms energy: -224.295357 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -55.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -672.580693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.580693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.580693 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -207.230 Base-Backbone interact. energy: -0.788 local terms energy: -240.154458 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -58.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -531.685118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.685118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.685118 (E_RNA) where: Base-Base interactions energy: -325.811 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.117 local terms energy: -205.757352 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -57.239 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -35.205 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -407.070105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.070105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.070105 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -113.286 Base-Backbone interact. energy: -1.776 local terms energy: -162.655596 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -250.460295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.460295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.460295 (E_RNA) where: Base-Base interactions energy: -96.467 where: short stacking energy: -77.717 Base-Backbone interact. energy: 1.184 local terms energy: -155.177166 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -232.804737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.804737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.804737 (E_RNA) where: Base-Base interactions energy: -78.664 where: short stacking energy: -57.418 Base-Backbone interact. energy: -0.036 local terms energy: -154.104080 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -847.619867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.619867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.619867 (E_RNA) where: Base-Base interactions energy: -577.025 where: short stacking energy: -267.437 Base-Backbone interact. energy: -1.575 local terms energy: -269.019844 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -77.374 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -835.460383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.460383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.460383 (E_RNA) where: Base-Base interactions energy: -557.179 where: short stacking energy: -241.123 Base-Backbone interact. energy: -0.261 local terms energy: -278.020161 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -71.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -806.468745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.468745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.468745 (E_RNA) where: Base-Base interactions energy: -548.173 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.850 local terms energy: -257.446442 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -751.466077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.466077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.466077 (E_RNA) where: Base-Base interactions energy: -500.210 where: short stacking energy: -217.643 Base-Backbone interact. energy: 0.390 local terms energy: -251.645930 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -651.148275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.148275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.148275 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -197.845 Base-Backbone interact. energy: -1.094 local terms energy: -207.975007 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -618.626726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.626726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.626726 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -192.762 Base-Backbone interact. energy: -1.220 local terms energy: -209.578841 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -50.701 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: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -512.159877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.159877 (E_RNA) where: Base-Base interactions energy: -323.616 where: short stacking energy: -166.934 Base-Backbone interact. energy: 0.439 local terms energy: -188.982955 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -425.334878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.334878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.334878 (E_RNA) where: Base-Base interactions energy: -254.186 where: short stacking energy: -116.064 Base-Backbone interact. energy: 2.877 local terms energy: -174.026176 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -226.473311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.473311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.473311 (E_RNA) where: Base-Base interactions energy: -92.743 where: short stacking energy: -57.344 Base-Backbone interact. energy: -0.029 local terms energy: -133.701276 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -17.580 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -211.606814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.606814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.606814 (E_RNA) where: Base-Base interactions energy: -72.259 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.807 local terms energy: -138.541638 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -1.447 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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -861.376737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.376737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.376737 (E_RNA) where: Base-Base interactions energy: -584.072 where: short stacking energy: -275.506 Base-Backbone interact. energy: -1.321 local terms energy: -275.983131 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -76.655 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -826.068184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.068184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.068184 (E_RNA) where: Base-Base interactions energy: -563.314 where: short stacking energy: -249.098 Base-Backbone interact. energy: 0.134 local terms energy: -262.888650 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -69.155 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -795.233132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.233132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.233132 (E_RNA) where: Base-Base interactions energy: -545.984 where: short stacking energy: -231.048 Base-Backbone interact. energy: -1.346 local terms energy: -247.902365 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -59.325 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: 70 Temperature: 1.050000 Total energy: -714.179412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.179412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.179412 (E_RNA) where: Base-Base interactions energy: -461.111 where: short stacking energy: -219.662 Base-Backbone interact. energy: -0.243 local terms energy: -252.825888 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -658.149114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.149114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.149114 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -194.271 Base-Backbone interact. energy: -0.844 local terms energy: -220.959596 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -28.362 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -612.268515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.268515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268515 (E_RNA) where: Base-Base interactions energy: -390.078 where: short stacking energy: -197.659 Base-Backbone interact. energy: -1.460 local terms energy: -220.729844 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -524.648872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648872 (E_RNA) where: Base-Base interactions energy: -336.514 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.391 local terms energy: -187.743316 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -436.221750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.221750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.221750 (E_RNA) where: Base-Base interactions energy: -256.975 where: short stacking energy: -113.403 Base-Backbone interact. energy: -2.037 local terms energy: -177.209561 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -238.814007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.814007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.814007 (E_RNA) where: Base-Base interactions energy: -108.439 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.726 local terms energy: -129.649674 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -231.367250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.367250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.367250 (E_RNA) where: Base-Base interactions energy: -101.212 where: short stacking energy: -75.481 Base-Backbone interact. energy: 1.227 local terms energy: -131.381754 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -856.142114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.142114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.142114 (E_RNA) where: Base-Base interactions energy: -579.132 where: short stacking energy: -257.782 Base-Backbone interact. energy: 1.723 local terms energy: -278.732447 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -80.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -812.023699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.023699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.023699 (E_RNA) where: Base-Base interactions energy: -571.823 where: short stacking energy: -233.734 Base-Backbone interact. energy: 1.604 local terms energy: -241.804658 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -811.189360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.189360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.189360 (E_RNA) where: Base-Base interactions energy: -548.958 where: short stacking energy: -235.499 Base-Backbone interact. energy: -0.791 local terms energy: -261.440426 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -717.601687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.601687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.601687 (E_RNA) where: Base-Base interactions energy: -469.173 where: short stacking energy: -214.368 Base-Backbone interact. energy: -0.726 local terms energy: -247.703053 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -677.511648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.511648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.511648 (E_RNA) where: Base-Base interactions energy: -445.922 where: short stacking energy: -214.341 Base-Backbone interact. energy: 0.533 local terms energy: -232.123054 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -653.850507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.850507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.850507 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -194.299 Base-Backbone interact. energy: -0.434 local terms energy: -232.132123 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -519.641804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.641804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641804 (E_RNA) where: Base-Base interactions energy: -310.621 where: short stacking energy: -149.752 Base-Backbone interact. energy: 0.254 local terms energy: -209.275488 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -413.259042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.259042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.259042 (E_RNA) where: Base-Base interactions energy: -222.923 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.958 local terms energy: -189.378042 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -53.077 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.400 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -276.205523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.205523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.205523 (E_RNA) where: Base-Base interactions energy: -130.838 where: short stacking energy: -96.738 Base-Backbone interact. energy: -0.774 local terms energy: -144.593557 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -224.122163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.122163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.122163 (E_RNA) where: Base-Base interactions energy: -93.947 where: short stacking energy: -81.444 Base-Backbone interact. energy: -1.039 local terms energy: -129.136240 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: 0.584 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: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -859.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.031795 (E_RNA) where: Base-Base interactions energy: -582.878 where: short stacking energy: -250.267 Base-Backbone interact. energy: -1.563 local terms energy: -274.590874 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -70.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -828.890868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.890868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.890868 (E_RNA) where: Base-Base interactions energy: -565.869 where: short stacking energy: -245.471 Base-Backbone interact. energy: -2.060 local terms energy: -260.962172 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -64.523 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: 72 Temperature: 1.000000 Total energy: -803.672799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.672799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.672799 (E_RNA) where: Base-Base interactions energy: -534.751 where: short stacking energy: -250.864 Base-Backbone interact. energy: -0.338 local terms energy: -268.584183 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -77.182 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -745.391492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.391492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.391492 (E_RNA) where: Base-Base interactions energy: -501.530 where: short stacking energy: -232.480 Base-Backbone interact. energy: -1.228 local terms energy: -242.633636 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -681.851533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.851533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.851533 (E_RNA) where: Base-Base interactions energy: -451.451 where: short stacking energy: -199.990 Base-Backbone interact. energy: -0.897 local terms energy: -229.503288 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -53.890 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -665.188383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.188383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.188383 (E_RNA) where: Base-Base interactions energy: -457.161 where: short stacking energy: -193.788 Base-Backbone interact. energy: -2.480 local terms energy: -205.547809 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -500.496365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.496365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.496365 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -133.928 Base-Backbone interact. energy: -1.915 local terms energy: -202.107226 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -423.254521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.254521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.254521 (E_RNA) where: Base-Base interactions energy: -246.273 where: short stacking energy: -101.417 Base-Backbone interact. energy: 0.012 local terms energy: -176.993458 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -300.323631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.323631 (E_RNA) where: Base-Base interactions energy: -144.563 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.199 local terms energy: -155.562077 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -36.736 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -7.685 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -237.855530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.855530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.855530 (E_RNA) where: Base-Base interactions energy: -84.939 where: short stacking energy: -59.769 Base-Backbone interact. energy: 1.218 local terms energy: -154.134722 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -856.269006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.269006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.269006 (E_RNA) where: Base-Base interactions energy: -579.266 where: short stacking energy: -255.922 Base-Backbone interact. energy: -0.179 local terms energy: -276.824769 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -50.011 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -830.272370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.272370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.272370 (E_RNA) where: Base-Base interactions energy: -581.538 where: short stacking energy: -246.511 Base-Backbone interact. energy: -0.988 local terms energy: -247.746558 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -69.640 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: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -814.869819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.869819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.869819 (E_RNA) where: Base-Base interactions energy: -549.093 where: short stacking energy: -261.534 Base-Backbone interact. energy: 0.302 local terms energy: -266.078856 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -74.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -755.529552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.529552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.529552 (E_RNA) where: Base-Base interactions energy: -492.969 where: short stacking energy: -232.610 Base-Backbone interact. energy: -0.884 local terms energy: -261.677289 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -62.574 flat angles P-C4'-P energy: -44.289 tors. eta vs tors. theta energy: -67.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -648.806868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.806868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.806868 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -195.880 Base-Backbone interact. energy: -0.425 local terms energy: -210.679315 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -660.346737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.346737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.346737 (E_RNA) where: Base-Base interactions energy: -436.412 where: short stacking energy: -208.117 Base-Backbone interact. energy: -0.479 local terms energy: -223.455824 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -502.435645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.435645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435645 (E_RNA) where: Base-Base interactions energy: -336.362 where: short stacking energy: -158.055 Base-Backbone interact. energy: 0.140 local terms energy: -166.213629 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -22.621 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: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -415.121788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.121788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.121788 (E_RNA) where: Base-Base interactions energy: -242.706 where: short stacking energy: -131.415 Base-Backbone interact. energy: 3.106 local terms energy: -175.521531 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -270.487229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.487229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.487229 (E_RNA) where: Base-Base interactions energy: -109.489 where: short stacking energy: -86.081 Base-Backbone interact. energy: -1.262 local terms energy: -159.735803 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -246.789396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.789396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.789396 (E_RNA) where: Base-Base interactions energy: -81.576 where: short stacking energy: -74.385 Base-Backbone interact. energy: -0.583 local terms energy: -164.631149 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -4.988 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: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -859.726192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.726192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.726192 (E_RNA) where: Base-Base interactions energy: -579.110 where: short stacking energy: -248.807 Base-Backbone interact. energy: -0.566 local terms energy: -280.050165 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -77.222 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -822.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.062184 (E_RNA) where: Base-Base interactions energy: -570.271 where: short stacking energy: -242.900 Base-Backbone interact. energy: -1.091 local terms energy: -250.700423 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -68.258 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -795.924862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.924862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.924862 (E_RNA) where: Base-Base interactions energy: -530.791 where: short stacking energy: -247.993 Base-Backbone interact. energy: -0.881 local terms energy: -264.252886 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -744.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.670539 (E_RNA) where: Base-Base interactions energy: -489.338 where: short stacking energy: -217.993 Base-Backbone interact. energy: 0.700 local terms energy: -256.033270 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -673.054286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.054286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.054286 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -199.972 Base-Backbone interact. energy: -0.200 local terms energy: -230.197664 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -653.798104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.798104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.798104 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -197.093 Base-Backbone interact. energy: 0.589 local terms energy: -218.565861 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -444.896576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.896576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.896576 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.601 local terms energy: -196.828123 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -510.407740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407740 (E_RNA) where: Base-Base interactions energy: -316.778 where: short stacking energy: -149.150 Base-Backbone interact. energy: 1.410 local terms energy: -195.039694 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -287.405141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.405141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.405141 (E_RNA) where: Base-Base interactions energy: -139.960 where: short stacking energy: -79.579 Base-Backbone interact. energy: -1.050 local terms energy: -146.395514 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: 5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -234.270246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.270246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.270246 (E_RNA) where: Base-Base interactions energy: -91.178 where: short stacking energy: -61.210 Base-Backbone interact. energy: -1.510 local terms energy: -141.582092 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: 9.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -858.979854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.979854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.979854 (E_RNA) where: Base-Base interactions energy: -572.646 where: short stacking energy: -254.254 Base-Backbone interact. energy: -1.929 local terms energy: -284.405009 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -79.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -818.055340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.055340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.055340 (E_RNA) where: Base-Base interactions energy: -574.988 where: short stacking energy: -226.955 Base-Backbone interact. energy: 0.098 local terms energy: -243.165992 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -814.475580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.475580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.475580 (E_RNA) where: Base-Base interactions energy: -536.598 where: short stacking energy: -237.298 Base-Backbone interact. energy: -0.527 local terms energy: -277.351158 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -75.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -707.890946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.890946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.890946 (E_RNA) where: Base-Base interactions energy: -477.589 where: short stacking energy: -212.491 Base-Backbone interact. energy: 1.540 local terms energy: -231.842200 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -650.123043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.123043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.123043 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -189.118 Base-Backbone interact. energy: -0.483 local terms energy: -224.679569 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -28.753 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -651.366971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.366971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.366971 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -198.223 Base-Backbone interact. energy: -0.001 local terms energy: -217.634551 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -54.919 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -459.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.399628 (E_RNA) where: Base-Base interactions energy: -280.882 where: short stacking energy: -145.805 Base-Backbone interact. energy: 0.020 local terms energy: -178.537735 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -32.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -523.969577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.969577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.969577 (E_RNA) where: Base-Base interactions energy: -338.240 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.991 local terms energy: -184.738354 where: bonds (distance) C4'-P energy: -36.421 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -24.458 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -231.282449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.282449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.282449 (E_RNA) where: Base-Base interactions energy: -78.368 where: short stacking energy: -78.792 Base-Backbone interact. energy: 0.165 local terms energy: -153.080361 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -1.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -262.264410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.264410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.264410 (E_RNA) where: Base-Base interactions energy: -112.457 where: short stacking energy: -81.560 Base-Backbone interact. energy: -1.324 local terms energy: -148.482987 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -868.733709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.733709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.733709 (E_RNA) where: Base-Base interactions energy: -587.564 where: short stacking energy: -259.740 Base-Backbone interact. energy: -0.754 local terms energy: -280.416123 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -827.417516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.417516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.417516 (E_RNA) where: Base-Base interactions energy: -567.417 where: short stacking energy: -232.319 Base-Backbone interact. energy: 0.582 local terms energy: -260.582451 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -56.891 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -807.954356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.954356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.954356 (E_RNA) where: Base-Base interactions energy: -544.257 where: short stacking energy: -249.933 Base-Backbone interact. energy: 1.461 local terms energy: -265.158007 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -77.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -712.693866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.693866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.693866 (E_RNA) where: Base-Base interactions energy: -484.061 where: short stacking energy: -218.881 Base-Backbone interact. energy: -0.156 local terms energy: -228.477586 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -54.736 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -696.999027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.999027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.999027 (E_RNA) where: Base-Base interactions energy: -462.532 where: short stacking energy: -216.084 Base-Backbone interact. energy: -1.910 local terms energy: -232.557343 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -38.173 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: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -625.626133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.626133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.626133 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -182.736 Base-Backbone interact. energy: -0.344 local terms energy: -223.751344 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -526.793455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.793455 (E_RNA) where: Base-Base interactions energy: -323.894 where: short stacking energy: -141.637 Base-Backbone interact. energy: 1.340 local terms energy: -204.239272 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -437.805008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.805008 (E_RNA) where: Base-Base interactions energy: -260.521 where: short stacking energy: -130.062 Base-Backbone interact. energy: -2.397 local terms energy: -174.887342 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -11.656 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -220.534999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.534999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.534999 (E_RNA) where: Base-Base interactions energy: -64.867 where: short stacking energy: -49.597 Base-Backbone interact. energy: -0.171 local terms energy: -155.497101 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -1.030 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: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -214.250886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.250886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.250886 (E_RNA) where: Base-Base interactions energy: -81.518 where: short stacking energy: -78.032 Base-Backbone interact. energy: 1.064 local terms energy: -133.796093 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -862.203508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.203508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.203508 (E_RNA) where: Base-Base interactions energy: -597.743 where: short stacking energy: -264.387 Base-Backbone interact. energy: -1.045 local terms energy: -263.415449 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -824.537705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.537705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.537705 (E_RNA) where: Base-Base interactions energy: -557.035 where: short stacking energy: -260.233 Base-Backbone interact. energy: 0.870 local terms energy: -268.372793 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -53.967 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -783.959312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.959312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.959312 (E_RNA) where: Base-Base interactions energy: -542.756 where: short stacking energy: -232.274 Base-Backbone interact. energy: -1.039 local terms energy: -240.164456 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -71.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -725.287634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.287634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.287634 (E_RNA) where: Base-Base interactions energy: -483.336 where: short stacking energy: -233.301 Base-Backbone interact. energy: -0.648 local terms energy: -241.303516 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -702.731096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.731096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.731096 (E_RNA) where: Base-Base interactions energy: -465.047 where: short stacking energy: -217.824 Base-Backbone interact. energy: 0.548 local terms energy: -238.232698 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -59.493 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -624.861205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.861205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.861205 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -183.561 Base-Backbone interact. energy: -0.259 local terms energy: -213.283460 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -509.893440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.893440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893440 (E_RNA) where: Base-Base interactions energy: -305.806 where: short stacking energy: -144.231 Base-Backbone interact. energy: -1.516 local terms energy: -202.571294 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -47.616 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -429.157435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.157435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.157435 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.029 local terms energy: -178.698249 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -242.341293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.341293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.341293 (E_RNA) where: Base-Base interactions energy: -110.388 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.488 local terms energy: -131.465368 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -214.843813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.843813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.843813 (E_RNA) where: Base-Base interactions energy: -84.177 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.024 local terms energy: -130.642297 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: 6.094 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: 78 Temperature: 0.900000 Total energy: -840.686209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.686209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.686209 (E_RNA) where: Base-Base interactions energy: -570.973 where: short stacking energy: -265.148 Base-Backbone interact. energy: -0.806 local terms energy: -268.906574 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -75.712 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: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -851.075705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.075705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.075705 (E_RNA) where: Base-Base interactions energy: -561.962 where: short stacking energy: -260.378 Base-Backbone interact. energy: -0.896 local terms energy: -288.217865 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -56.781 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -780.033612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.033612 (E_RNA) where: Base-Base interactions energy: -546.364 where: short stacking energy: -217.050 Base-Backbone interact. energy: 0.509 local terms energy: -234.178417 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -721.801041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.801041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.801041 (E_RNA) where: Base-Base interactions energy: -484.151 where: short stacking energy: -229.765 Base-Backbone interact. energy: -0.688 local terms energy: -236.961993 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -36.769 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -664.379107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.379107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.379107 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -202.863 Base-Backbone interact. energy: -0.630 local terms energy: -242.244804 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -620.781430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.781430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.781430 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.267 local terms energy: -214.489083 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -53.548 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -490.477447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.477447 (E_RNA) where: Base-Base interactions energy: -303.736 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.775 local terms energy: -185.966210 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -31.533 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: 78 Temperature: 1.250000 Total energy: -398.887206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.887206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.887206 (E_RNA) where: Base-Base interactions energy: -230.150 where: short stacking energy: -111.683 Base-Backbone interact. energy: -1.193 local terms energy: -167.544671 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -237.775721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.775721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.775721 (E_RNA) where: Base-Base interactions energy: -77.520 where: short stacking energy: -70.164 Base-Backbone interact. energy: 0.318 local terms energy: -160.574547 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -217.232662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232662 (E_RNA) where: Base-Base interactions energy: -70.863 where: short stacking energy: -65.030 Base-Backbone interact. energy: 1.716 local terms energy: -148.085944 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -828.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.940471 (E_RNA) where: Base-Base interactions energy: -563.952 where: short stacking energy: -255.497 Base-Backbone interact. energy: -2.457 local terms energy: -262.531575 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -75.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -837.014824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.014824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.014824 (E_RNA) where: Base-Base interactions energy: -579.509 where: short stacking energy: -266.155 Base-Backbone interact. energy: 3.115 local terms energy: -260.620698 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -43.258 tors. eta vs tors. theta energy: -74.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -777.059365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.059365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.059365 (E_RNA) where: Base-Base interactions energy: -544.391 where: short stacking energy: -229.650 Base-Backbone interact. energy: 0.990 local terms energy: -233.658482 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -723.675163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.675163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.675163 (E_RNA) where: Base-Base interactions energy: -484.480 where: short stacking energy: -225.008 Base-Backbone interact. energy: -0.472 local terms energy: -238.722787 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -626.010168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.010168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.010168 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -188.720 Base-Backbone interact. energy: -0.719 local terms energy: -232.692329 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -58.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -621.669265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.669265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.669265 (E_RNA) where: Base-Base interactions energy: -406.284 where: short stacking energy: -180.743 Base-Backbone interact. energy: -0.630 local terms energy: -214.754771 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -459.947307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.947307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.947307 (E_RNA) where: Base-Base interactions energy: -286.494 where: short stacking energy: -146.311 Base-Backbone interact. energy: -0.409 local terms energy: -173.044589 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -27.860 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -424.794604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.794604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.794604 (E_RNA) where: Base-Base interactions energy: -234.293 where: short stacking energy: -129.982 Base-Backbone interact. energy: 2.519 local terms energy: -193.020614 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -217.971682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.971682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.971682 (E_RNA) where: Base-Base interactions energy: -69.267 where: short stacking energy: -66.366 Base-Backbone interact. energy: -1.386 local terms energy: -147.318576 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -223.586139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.586139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.586139 (E_RNA) where: Base-Base interactions energy: -91.428 where: short stacking energy: -80.371 Base-Backbone interact. energy: -0.457 local terms energy: -131.700603 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -0.959 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -843.691330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.691330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.691330 (E_RNA) where: Base-Base interactions energy: -563.480 where: short stacking energy: -264.928 Base-Backbone interact. energy: -0.565 local terms energy: -279.645657 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -79.881 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: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -821.204363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.204363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.204363 (E_RNA) where: Base-Base interactions energy: -558.876 where: short stacking energy: -258.334 Base-Backbone interact. energy: -0.076 local terms energy: -262.252082 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -791.768332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.768332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.768332 (E_RNA) where: Base-Base interactions energy: -541.288 where: short stacking energy: -224.315 Base-Backbone interact. energy: 2.878 local terms energy: -253.358274 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -713.299584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.299584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.299584 (E_RNA) where: Base-Base interactions energy: -473.732 where: short stacking energy: -227.181 Base-Backbone interact. energy: -0.239 local terms energy: -239.329202 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -66.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -637.311308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.311308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.311308 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -186.625 Base-Backbone interact. energy: 1.005 local terms energy: -218.818779 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -584.696117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.696117 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -189.778 Base-Backbone interact. energy: -0.971 local terms energy: -193.229856 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -503.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.860204 (E_RNA) where: Base-Base interactions energy: -338.326 where: short stacking energy: -147.983 Base-Backbone interact. energy: -1.080 local terms energy: -164.454551 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -408.692714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.692714 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.564 local terms energy: -181.380276 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -267.717659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.717659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.717659 (E_RNA) where: Base-Base interactions energy: -111.226 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.980 local terms energy: -155.511202 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -4.001 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -207.902254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.902254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.902254 (E_RNA) where: Base-Base interactions energy: -77.780 where: short stacking energy: -65.570 Base-Backbone interact. energy: 0.188 local terms energy: -130.310129 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: 7.688 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -847.876032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.876032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.876032 (E_RNA) where: Base-Base interactions energy: -579.322 where: short stacking energy: -252.892 Base-Backbone interact. energy: -1.226 local terms energy: -267.328442 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -60.725 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -75.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -853.057539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.057539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.057539 (E_RNA) where: Base-Base interactions energy: -583.502 where: short stacking energy: -264.914 Base-Backbone interact. energy: 0.351 local terms energy: -269.906039 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -757.688347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.688347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.688347 (E_RNA) where: Base-Base interactions energy: -546.357 where: short stacking energy: -214.825 Base-Backbone interact. energy: -1.002 local terms energy: -210.329514 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -36.840 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -731.869946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.869946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.869946 (E_RNA) where: Base-Base interactions energy: -479.515 where: short stacking energy: -224.807 Base-Backbone interact. energy: -0.158 local terms energy: -252.196599 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -631.899301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.899301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.899301 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -182.871 Base-Backbone interact. energy: -1.741 local terms energy: -204.693522 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -544.023891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023891 (E_RNA) where: Base-Base interactions energy: -359.654 where: short stacking energy: -153.871 Base-Backbone interact. energy: -2.439 local terms energy: -181.931250 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -16.459 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -566.790301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.790301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790301 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -185.974 Base-Backbone interact. energy: -1.096 local terms energy: -180.202007 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -399.268806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.268806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.268806 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -96.905 Base-Backbone interact. energy: -0.267 local terms energy: -185.285331 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -22.301 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -253.525894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.525894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.525894 (E_RNA) where: Base-Base interactions energy: -87.488 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.499 local terms energy: -165.539174 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -222.858164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.858164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.858164 (E_RNA) where: Base-Base interactions energy: -86.787 where: short stacking energy: -69.595 Base-Backbone interact. energy: -0.726 local terms energy: -135.345222 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: 5.920 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: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -856.726816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.726816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.726816 (E_RNA) where: Base-Base interactions energy: -573.791 where: short stacking energy: -269.799 Base-Backbone interact. energy: -0.392 local terms energy: -282.543306 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -80.880 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -828.700697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.700697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.700697 (E_RNA) where: Base-Base interactions energy: -546.733 where: short stacking energy: -244.629 Base-Backbone interact. energy: 0.093 local terms energy: -282.061104 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -78.472 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: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -779.541800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.541800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.541800 (E_RNA) where: Base-Base interactions energy: -524.661 where: short stacking energy: -250.084 Base-Backbone interact. energy: -1.394 local terms energy: -253.486716 where: bonds (distance) C4'-P energy: -44.405 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -78.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -774.747765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.747765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.747765 (E_RNA) where: Base-Base interactions energy: -534.734 where: short stacking energy: -212.656 Base-Backbone interact. energy: -1.150 local terms energy: -238.864188 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -627.373678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.373678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.373678 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -181.868 Base-Backbone interact. energy: -1.199 local terms energy: -224.113552 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -600.622962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.622962 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -170.676 Base-Backbone interact. energy: 0.419 local terms energy: -197.837382 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.280 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -609.473136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473136 (E_RNA) where: Base-Base interactions energy: -394.358 where: short stacking energy: -190.777 Base-Backbone interact. energy: -0.314 local terms energy: -214.800978 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.262 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -408.312055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.312055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.312055 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -104.157 Base-Backbone interact. energy: 1.479 local terms energy: -190.318531 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -15.126 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -233.860281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.860281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.860281 (E_RNA) where: Base-Base interactions energy: -81.009 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.363 local terms energy: -152.488685 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: 8.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -217.931102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.931102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.931102 (E_RNA) where: Base-Base interactions energy: -73.445 where: short stacking energy: -44.849 Base-Backbone interact. energy: 0.662 local terms energy: -145.147511 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: 6.955 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: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -843.642408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.642408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.642408 (E_RNA) where: Base-Base interactions energy: -562.766 where: short stacking energy: -254.948 Base-Backbone interact. energy: -1.401 local terms energy: -279.475496 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -839.367263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.367263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.367263 (E_RNA) where: Base-Base interactions energy: -571.439 where: short stacking energy: -252.457 Base-Backbone interact. energy: -0.521 local terms energy: -267.407918 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -78.174 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -766.919460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.919460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.919460 (E_RNA) where: Base-Base interactions energy: -501.759 where: short stacking energy: -244.807 Base-Backbone interact. energy: -1.190 local terms energy: -263.971189 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -70.878 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -784.103346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.103346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.103346 (E_RNA) where: Base-Base interactions energy: -551.031 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.027 local terms energy: -233.045509 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -55.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -631.754262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.754262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.754262 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -193.257 Base-Backbone interact. energy: -1.434 local terms energy: -215.681061 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -27.022 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -643.033436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.033436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.033436 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.510 local terms energy: -198.830393 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -39.940 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -574.407666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407666 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -174.936 Base-Backbone interact. energy: -1.137 local terms energy: -193.528474 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -417.618315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.618315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.618315 (E_RNA) where: Base-Base interactions energy: -255.572 where: short stacking energy: -135.844 Base-Backbone interact. energy: -2.168 local terms energy: -159.878508 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -239.185807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.185807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.185807 (E_RNA) where: Base-Base interactions energy: -92.086 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.813 local terms energy: -146.286419 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -238.050980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.050980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050980 (E_RNA) where: Base-Base interactions energy: -87.812 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.757 local terms energy: -149.481562 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -858.675851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.675851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.675851 (E_RNA) where: Base-Base interactions energy: -589.257 where: short stacking energy: -267.997 Base-Backbone interact. energy: 3.108 local terms energy: -272.527184 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -83.101 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -831.167828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.167828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.167828 (E_RNA) where: Base-Base interactions energy: -559.110 where: short stacking energy: -265.594 Base-Backbone interact. energy: -2.616 local terms energy: -269.441662 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -74.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -763.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.543287 (E_RNA) where: Base-Base interactions energy: -500.203 where: short stacking energy: -250.547 Base-Backbone interact. energy: -1.065 local terms energy: -262.275126 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -74.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -777.515074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.515074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.515074 (E_RNA) where: Base-Base interactions energy: -552.736 where: short stacking energy: -210.237 Base-Backbone interact. energy: -0.587 local terms energy: -224.192378 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -637.583955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.583955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.583955 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -186.718 Base-Backbone interact. energy: -0.557 local terms energy: -209.668982 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -599.552003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.552003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552003 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -155.686 Base-Backbone interact. energy: -1.325 local terms energy: -194.893184 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -37.117 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -561.983263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.983263 (E_RNA) where: Base-Base interactions energy: -360.027 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.660 local terms energy: -201.295656 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -29.745 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -407.453635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.453635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.453635 (E_RNA) where: Base-Base interactions energy: -245.941 where: short stacking energy: -127.931 Base-Backbone interact. energy: -1.345 local terms energy: -160.167899 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -233.711167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.711167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.711167 (E_RNA) where: Base-Base interactions energy: -110.682 where: short stacking energy: -85.098 Base-Backbone interact. energy: -2.063 local terms energy: -120.966929 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -238.482162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.482162 (E_RNA) where: Base-Base interactions energy: -87.504 where: short stacking energy: -78.689 Base-Backbone interact. energy: 0.353 local terms energy: -151.331097 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -24.942 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -846.049191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.049191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.049191 (E_RNA) where: Base-Base interactions energy: -564.776 where: short stacking energy: -249.666 Base-Backbone interact. energy: -0.264 local terms energy: -281.010156 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -79.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -841.046144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.046144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.046144 (E_RNA) where: Base-Base interactions energy: -574.861 where: short stacking energy: -257.173 Base-Backbone interact. energy: -0.125 local terms energy: -266.059823 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -76.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -745.367711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.367711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.367711 (E_RNA) where: Base-Base interactions energy: -491.425 where: short stacking energy: -241.556 Base-Backbone interact. energy: -1.012 local terms energy: -252.930783 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -65.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -751.312354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.312354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.312354 (E_RNA) where: Base-Base interactions energy: -517.847 where: short stacking energy: -218.664 Base-Backbone interact. energy: -1.234 local terms energy: -232.230871 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -58.536 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -623.111418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.111418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.111418 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -180.776 Base-Backbone interact. energy: -1.525 local terms energy: -215.521129 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -40.670 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -621.922954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.922954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.922954 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -181.786 Base-Backbone interact. energy: -0.750 local terms energy: -187.195068 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -638.323569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.323569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.323569 (E_RNA) where: Base-Base interactions energy: -427.934 where: short stacking energy: -171.719 Base-Backbone interact. energy: -1.465 local terms energy: -208.924803 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -43.954 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: 85 Temperature: 1.250000 Total energy: -429.363947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.363947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.363947 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.314 local terms energy: -172.840427 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -22.545 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -250.827479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.827479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.827479 (E_RNA) where: Base-Base interactions energy: -88.288 where: short stacking energy: -80.669 Base-Backbone interact. energy: 4.045 local terms energy: -166.584487 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -268.207302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.207302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.207302 (E_RNA) where: Base-Base interactions energy: -127.137 where: short stacking energy: -90.682 Base-Backbone interact. energy: 0.120 local terms energy: -141.190408 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.580 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -842.613006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.613006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.613006 (E_RNA) where: Base-Base interactions energy: -573.937 where: short stacking energy: -255.904 Base-Backbone interact. energy: -1.939 local terms energy: -266.737851 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -77.717 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: 86 Temperature: 0.950000 Total energy: -821.812497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.812497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.812497 (E_RNA) where: Base-Base interactions energy: -563.837 where: short stacking energy: -251.386 Base-Backbone interact. energy: -1.533 local terms energy: -256.443025 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -756.596507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.596507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.596507 (E_RNA) where: Base-Base interactions energy: -518.191 where: short stacking energy: -221.013 Base-Backbone interact. energy: 0.233 local terms energy: -238.637935 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -748.734786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.734786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.734786 (E_RNA) where: Base-Base interactions energy: -504.618 where: short stacking energy: -228.767 Base-Backbone interact. energy: -0.771 local terms energy: -243.346172 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -69.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -622.632077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.632077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.632077 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -186.021 Base-Backbone interact. energy: -1.618 local terms energy: -215.328317 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -620.501269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.501269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.501269 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -176.159 Base-Backbone interact. energy: -0.893 local terms energy: -194.290503 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -625.469647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.469647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.469647 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -186.693 Base-Backbone interact. energy: -0.355 local terms energy: -220.781012 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -434.553090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.553090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.553090 (E_RNA) where: Base-Base interactions energy: -257.581 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.842 local terms energy: -176.129978 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -242.660513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.660513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.660513 (E_RNA) where: Base-Base interactions energy: -82.103 where: short stacking energy: -72.670 Base-Backbone interact. energy: -0.621 local terms energy: -159.937063 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: 6.144 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: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -233.094260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.094260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.094260 (E_RNA) where: Base-Base interactions energy: -109.982 where: short stacking energy: -61.511 Base-Backbone interact. energy: -1.363 local terms energy: -121.749475 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -19.208 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -862.607806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.607806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.607806 (E_RNA) where: Base-Base interactions energy: -584.942 where: short stacking energy: -264.045 Base-Backbone interact. energy: -0.064 local terms energy: -277.601982 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -79.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -833.556600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.556600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.556600 (E_RNA) where: Base-Base interactions energy: -565.154 where: short stacking energy: -261.506 Base-Backbone interact. energy: -0.898 local terms energy: -267.504016 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -79.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -764.494829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.494829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.494829 (E_RNA) where: Base-Base interactions energy: -525.491 where: short stacking energy: -230.070 Base-Backbone interact. energy: -1.443 local terms energy: -237.560497 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -66.668 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -755.167230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.167230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.167230 (E_RNA) where: Base-Base interactions energy: -495.971 where: short stacking energy: -236.099 Base-Backbone interact. energy: -0.312 local terms energy: -258.883778 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -67.667 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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -614.822159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.822159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.822159 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.507 local terms energy: -211.479846 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -31.954 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -640.643865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.643865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.643865 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -202.430 Base-Backbone interact. energy: -0.818 local terms energy: -217.736170 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -47.604 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -577.378239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378239 (E_RNA) where: Base-Base interactions energy: -381.303 where: short stacking energy: -163.510 Base-Backbone interact. energy: -1.749 local terms energy: -194.326140 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -33.056 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -402.362247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.362247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.362247 (E_RNA) where: Base-Base interactions energy: -238.074 where: short stacking energy: -133.947 Base-Backbone interact. energy: -2.524 local terms energy: -161.764014 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -235.641879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.641879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.641879 (E_RNA) where: Base-Base interactions energy: -78.397 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.712 local terms energy: -156.532700 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -2.945 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -253.019006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.019006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.019006 (E_RNA) where: Base-Base interactions energy: -100.775 where: short stacking energy: -75.754 Base-Backbone interact. energy: -0.640 local terms energy: -151.604489 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -8.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -833.011964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.011964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.011964 (E_RNA) where: Base-Base interactions energy: -559.171 where: short stacking energy: -258.523 Base-Backbone interact. energy: -1.851 local terms energy: -271.990142 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -839.423874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.423874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.423874 (E_RNA) where: Base-Base interactions energy: -573.531 where: short stacking energy: -258.572 Base-Backbone interact. energy: -0.107 local terms energy: -265.786073 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -759.344170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.344170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.344170 (E_RNA) where: Base-Base interactions energy: -495.697 where: short stacking energy: -233.843 Base-Backbone interact. energy: -1.450 local terms energy: -262.196916 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -53.410 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -74.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -763.186223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.186223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.186223 (E_RNA) where: Base-Base interactions energy: -511.723 where: short stacking energy: -234.984 Base-Backbone interact. energy: -1.491 local terms energy: -249.972894 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -63.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -614.332592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.332592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332592 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.511 local terms energy: -215.744732 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -611.112423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.112423 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.176 local terms energy: -204.979216 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -573.377423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.377423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.377423 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -157.150 Base-Backbone interact. energy: -1.766 local terms energy: -189.518254 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -375.342658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.342658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.342658 (E_RNA) where: Base-Base interactions energy: -209.495 where: short stacking energy: -104.764 Base-Backbone interact. energy: 1.885 local terms energy: -167.733308 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -11.679 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -252.230088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.230088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.230088 (E_RNA) where: Base-Base interactions energy: -110.920 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.040 local terms energy: -141.269159 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: 1.000 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -273.348511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.348511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.348511 (E_RNA) where: Base-Base interactions energy: -142.002 where: short stacking energy: -71.648 Base-Backbone interact. energy: -1.434 local terms energy: -129.912785 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: 7.184 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -822.891815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.891815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.891815 (E_RNA) where: Base-Base interactions energy: -557.706 where: short stacking energy: -241.277 Base-Backbone interact. energy: -2.143 local terms energy: -263.042375 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -71.559 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: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -846.254904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.254904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.254904 (E_RNA) where: Base-Base interactions energy: -565.809 where: short stacking energy: -268.646 Base-Backbone interact. energy: -0.548 local terms energy: -279.897463 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -81.190 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -798.395421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.395421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.395421 (E_RNA) where: Base-Base interactions energy: -518.777 where: short stacking energy: -253.883 Base-Backbone interact. energy: -0.570 local terms energy: -279.048941 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -78.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -769.708810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.708810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.708810 (E_RNA) where: Base-Base interactions energy: -534.104 where: short stacking energy: -219.609 Base-Backbone interact. energy: -2.369 local terms energy: -233.235582 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -607.241700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.241700 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -188.090 Base-Backbone interact. energy: -0.801 local terms energy: -222.515612 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -47.694 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -591.182231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182231 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -168.424 Base-Backbone interact. energy: -1.969 local terms energy: -190.527089 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -578.433430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.433430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433430 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -174.319 Base-Backbone interact. energy: -2.710 local terms energy: -195.727742 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -407.850551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.850551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.850551 (E_RNA) where: Base-Base interactions energy: -228.381 where: short stacking energy: -122.543 Base-Backbone interact. energy: -2.590 local terms energy: -176.880148 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -10.323 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -248.654894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.654894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.654894 (E_RNA) where: Base-Base interactions energy: -95.771 where: short stacking energy: -69.939 Base-Backbone interact. energy: -0.275 local terms energy: -152.609471 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -299.915904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.915904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.915904 (E_RNA) where: Base-Base interactions energy: -148.389 where: short stacking energy: -87.687 Base-Backbone interact. energy: -2.605 local terms energy: -148.921784 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -3.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -835.500463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.500463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.500463 (E_RNA) where: Base-Base interactions energy: -576.503 where: short stacking energy: -271.750 Base-Backbone interact. energy: -0.144 local terms energy: -258.853900 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -832.201442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.201442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.201442 (E_RNA) where: Base-Base interactions energy: -566.731 where: short stacking energy: -259.318 Base-Backbone interact. energy: -1.276 local terms energy: -264.194552 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -813.530147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.530147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.530147 (E_RNA) where: Base-Base interactions energy: -537.049 where: short stacking energy: -279.010 Base-Backbone interact. energy: -0.752 local terms energy: -275.728730 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -88.761 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: 90 Temperature: 1.050000 Total energy: -758.768446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.768446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.768446 (E_RNA) where: Base-Base interactions energy: -537.657 where: short stacking energy: -215.062 Base-Backbone interact. energy: -1.673 local terms energy: -219.438692 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -653.521451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.521451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.521451 (E_RNA) where: Base-Base interactions energy: -443.743 where: short stacking energy: -181.819 Base-Backbone interact. energy: -1.273 local terms energy: -208.505952 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -40.066 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -624.402988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.402988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.402988 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.854 local terms energy: -203.753800 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -39.352 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -604.988372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.988372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988372 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -173.525 Base-Backbone interact. energy: 1.218 local terms energy: -196.368346 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -34.001 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: 90 Temperature: 1.250000 Total energy: -451.618605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.618605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.618605 (E_RNA) where: Base-Base interactions energy: -261.535 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.843 local terms energy: -189.241185 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -30.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -351.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.727692 (E_RNA) where: Base-Base interactions energy: -182.030 where: short stacking energy: -112.799 Base-Backbone interact. energy: -1.320 local terms energy: -168.377829 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -14.491 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: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -239.558133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.558133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.558133 (E_RNA) where: Base-Base interactions energy: -89.329 where: short stacking energy: -89.329 Base-Backbone interact. energy: -0.400 local terms energy: -149.829392 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -836.242160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.242160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.242160 (E_RNA) where: Base-Base interactions energy: -561.195 where: short stacking energy: -251.367 Base-Backbone interact. energy: -2.299 local terms energy: -272.748049 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -73.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -794.475355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.475355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.475355 (E_RNA) where: Base-Base interactions energy: -522.121 where: short stacking energy: -241.098 Base-Backbone interact. energy: -0.179 local terms energy: -272.174827 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -74.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -829.498674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.498674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.498674 (E_RNA) where: Base-Base interactions energy: -565.150 where: short stacking energy: -242.223 Base-Backbone interact. energy: -0.996 local terms energy: -263.352037 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -71.099 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -782.268058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.268058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.268058 (E_RNA) where: Base-Base interactions energy: -540.037 where: short stacking energy: -216.527 Base-Backbone interact. energy: 0.192 local terms energy: -242.423785 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -672.131081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.131081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.131081 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -209.520 Base-Backbone interact. energy: -0.036 local terms energy: -247.266061 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -55.917 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: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -609.752185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752185 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.288 local terms energy: -204.347690 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -617.861427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.861427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.861427 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -196.241 Base-Backbone interact. energy: -0.960 local terms energy: -207.707508 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -45.459 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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -359.980838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.980838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.980838 (E_RNA) where: Base-Base interactions energy: -193.875 where: short stacking energy: -119.009 Base-Backbone interact. energy: 0.271 local terms energy: -166.377072 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.403 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -402.457071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.457071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.457071 (E_RNA) where: Base-Base interactions energy: -236.959 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.488 local terms energy: -165.010430 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -295.230178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.230178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.230178 (E_RNA) where: Base-Base interactions energy: -148.688 where: short stacking energy: -102.093 Base-Backbone interact. energy: 0.681 local terms energy: -147.223344 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -821.952522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.952522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.952522 (E_RNA) where: Base-Base interactions energy: -563.397 where: short stacking energy: -246.169 Base-Backbone interact. energy: -0.631 local terms energy: -257.924948 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -74.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -802.681577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.681577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.681577 (E_RNA) where: Base-Base interactions energy: -529.204 where: short stacking energy: -262.433 Base-Backbone interact. energy: -0.265 local terms energy: -273.212118 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -82.155 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -811.693271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.693271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.693271 (E_RNA) where: Base-Base interactions energy: -550.393 where: short stacking energy: -243.877 Base-Backbone interact. energy: -0.747 local terms energy: -260.552914 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -68.662 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -810.977703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.977703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.977703 (E_RNA) where: Base-Base interactions energy: -574.805 where: short stacking energy: -230.361 Base-Backbone interact. energy: -1.453 local terms energy: -234.720487 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -632.929756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.929756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.929756 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -184.731 Base-Backbone interact. energy: -1.542 local terms energy: -210.559733 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -607.479476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479476 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -179.639 Base-Backbone interact. energy: -0.915 local terms energy: -204.758182 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -580.724363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724363 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.404 local terms energy: -201.662659 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -36.296 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -358.032249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.032249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.032249 (E_RNA) where: Base-Base interactions energy: -194.215 where: short stacking energy: -100.801 Base-Backbone interact. energy: -0.898 local terms energy: -162.919334 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -13.228 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -392.110146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110146 (E_RNA) where: Base-Base interactions energy: -240.038 where: short stacking energy: -113.772 Base-Backbone interact. energy: 0.863 local terms energy: -152.934995 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -288.930976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.930976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.930976 (E_RNA) where: Base-Base interactions energy: -141.456 where: short stacking energy: -76.950 Base-Backbone interact. energy: -1.490 local terms energy: -145.985106 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -834.065854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.065854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.065854 (E_RNA) where: Base-Base interactions energy: -558.019 where: short stacking energy: -248.038 Base-Backbone interact. energy: -0.123 local terms energy: -275.923125 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -838.283681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.283681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.283681 (E_RNA) where: Base-Base interactions energy: -562.478 where: short stacking energy: -259.979 Base-Backbone interact. energy: -0.034 local terms energy: -275.771690 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -763.475370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.475370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.475370 (E_RNA) where: Base-Base interactions energy: -517.761 where: short stacking energy: -245.814 Base-Backbone interact. energy: -1.783 local terms energy: -243.931399 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -69.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -769.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.184725 (E_RNA) where: Base-Base interactions energy: -540.682 where: short stacking energy: -224.120 Base-Backbone interact. energy: -2.579 local terms energy: -225.923284 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -666.397045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.397045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.397045 (E_RNA) where: Base-Base interactions energy: -441.926 where: short stacking energy: -211.448 Base-Backbone interact. energy: -0.398 local terms energy: -224.073022 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -577.427934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.427934 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -176.452 Base-Backbone interact. energy: 1.845 local terms energy: -190.035901 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -44.220 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -591.704988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.704988 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -182.609 Base-Backbone interact. energy: -1.340 local terms energy: -200.838168 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -46.474 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: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -372.345943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345943 (E_RNA) where: Base-Base interactions energy: -203.153 where: short stacking energy: -102.136 Base-Backbone interact. energy: -0.912 local terms energy: -168.281535 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -364.121029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.121029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.121029 (E_RNA) where: Base-Base interactions energy: -181.800 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.160 local terms energy: -182.160871 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -26.903 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -283.930752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.930752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.930752 (E_RNA) where: Base-Base interactions energy: -134.559 where: short stacking energy: -85.271 Base-Backbone interact. energy: -1.517 local terms energy: -147.854565 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -20.296 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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -871.111767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.111767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.111767 (E_RNA) where: Base-Base interactions energy: -588.346 where: short stacking energy: -272.962 Base-Backbone interact. energy: 0.998 local terms energy: -283.764021 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -80.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -812.258551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.258551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.258551 (E_RNA) where: Base-Base interactions energy: -566.154 where: short stacking energy: -248.467 Base-Backbone interact. energy: -1.631 local terms energy: -244.473378 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -788.352505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.352505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.352505 (E_RNA) where: Base-Base interactions energy: -542.288 where: short stacking energy: -227.332 Base-Backbone interact. energy: -2.916 local terms energy: -243.147934 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -57.834 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -732.852673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.852673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.852673 (E_RNA) where: Base-Base interactions energy: -484.530 where: short stacking energy: -232.365 Base-Backbone interact. energy: -2.177 local terms energy: -246.145655 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -65.055 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -677.174203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.174203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.174203 (E_RNA) where: Base-Base interactions energy: -466.630 where: short stacking energy: -197.627 Base-Backbone interact. energy: -1.704 local terms energy: -208.841157 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -600.599648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.599648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.599648 (E_RNA) where: Base-Base interactions energy: -389.928 where: short stacking energy: -174.182 Base-Backbone interact. energy: -0.637 local terms energy: -210.034356 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -588.924968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924968 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -162.690 Base-Backbone interact. energy: 0.863 local terms energy: -212.735192 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -382.019322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.019322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.019322 (E_RNA) where: Base-Base interactions energy: -218.866 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.230 local terms energy: -162.922818 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -352.116687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.116687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116687 (E_RNA) where: Base-Base interactions energy: -168.812 where: short stacking energy: -87.558 Base-Backbone interact. energy: -2.829 local terms energy: -180.475822 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -237.864435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.864435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.864435 (E_RNA) where: Base-Base interactions energy: -116.015 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.712 local terms energy: -121.136875 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: 18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -871.803278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.803278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.803278 (E_RNA) where: Base-Base interactions energy: -594.896 where: short stacking energy: -281.263 Base-Backbone interact. energy: -0.681 local terms energy: -276.226064 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -83.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -805.528350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.528350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.528350 (E_RNA) where: Base-Base interactions energy: -547.522 where: short stacking energy: -240.503 Base-Backbone interact. energy: -0.573 local terms energy: -257.432806 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -66.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -770.023683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.023683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.023683 (E_RNA) where: Base-Base interactions energy: -523.620 where: short stacking energy: -227.789 Base-Backbone interact. energy: -1.171 local terms energy: -245.232097 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -722.163287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.163287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.163287 (E_RNA) where: Base-Base interactions energy: -512.592 where: short stacking energy: -201.446 Base-Backbone interact. energy: -0.076 local terms energy: -209.495453 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -30.148 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: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -727.422772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.422772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.422772 (E_RNA) where: Base-Base interactions energy: -478.557 where: short stacking energy: -199.892 Base-Backbone interact. energy: -0.622 local terms energy: -248.242848 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -59.622 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -622.338673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.338673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.338673 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -196.375 Base-Backbone interact. energy: -1.929 local terms energy: -204.097684 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -586.994763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.994763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.994763 (E_RNA) where: Base-Base interactions energy: -384.779 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.491 local terms energy: -201.724352 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -397.448857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.448857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.448857 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -106.359 Base-Backbone interact. energy: -1.377 local terms energy: -175.944538 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -17.395 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -326.069589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.069589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.069589 (E_RNA) where: Base-Base interactions energy: -184.634 where: short stacking energy: -98.082 Base-Backbone interact. energy: 0.723 local terms energy: -142.159079 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: 1.685 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -228.457864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.457864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.457864 (E_RNA) where: Base-Base interactions energy: -96.510 where: short stacking energy: -62.086 Base-Backbone interact. energy: -2.065 local terms energy: -129.882643 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -29.871 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: 96 Temperature: 0.900000 Total energy: -869.610739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.610739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.610739 (E_RNA) where: Base-Base interactions energy: -591.850 where: short stacking energy: -271.636 Base-Backbone interact. energy: -0.887 local terms energy: -276.874427 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -790.018667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.018667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.018667 (E_RNA) where: Base-Base interactions energy: -517.641 where: short stacking energy: -226.973 Base-Backbone interact. energy: -2.904 local terms energy: -269.473470 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -72.294 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: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -809.275375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.275375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.275375 (E_RNA) where: Base-Base interactions energy: -567.276 where: short stacking energy: -227.553 Base-Backbone interact. energy: 1.532 local terms energy: -243.532074 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -59.715 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: 96 Temperature: 1.050000 Total energy: -741.161787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.161787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.161787 (E_RNA) where: Base-Base interactions energy: -511.944 where: short stacking energy: -206.519 Base-Backbone interact. energy: -0.116 local terms energy: -229.102000 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -742.034044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.034044 (E_RNA) where: Base-Base interactions energy: -480.680 where: short stacking energy: -230.320 Base-Backbone interact. energy: -0.677 local terms energy: -260.677884 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -75.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -620.632742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.632742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.632742 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -190.690 Base-Backbone interact. energy: -0.410 local terms energy: -220.803398 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -58.804 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -551.946925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946925 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -148.599 Base-Backbone interact. energy: 0.338 local terms energy: -188.162120 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -20.345 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -395.354510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.354510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.354510 (E_RNA) where: Base-Base interactions energy: -222.141 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.373 local terms energy: -172.840088 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -367.838668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.838668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.838668 (E_RNA) where: Base-Base interactions energy: -202.750 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.558 local terms energy: -164.530911 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -207.943306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.943306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.943306 (E_RNA) where: Base-Base interactions energy: -79.606 where: short stacking energy: -70.317 Base-Backbone interact. energy: 0.041 local terms energy: -128.377811 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -863.853094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.853094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.853094 (E_RNA) where: Base-Base interactions energy: -583.963 where: short stacking energy: -266.208 Base-Backbone interact. energy: -0.932 local terms energy: -278.958388 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -851.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.243724 (E_RNA) where: Base-Base interactions energy: -597.537 where: short stacking energy: -230.293 Base-Backbone interact. energy: 0.614 local terms energy: -254.320063 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -763.749973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.749973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.749973 (E_RNA) where: Base-Base interactions energy: -519.731 where: short stacking energy: -219.158 Base-Backbone interact. energy: -2.200 local terms energy: -241.818976 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -769.466119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.466119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.466119 (E_RNA) where: Base-Base interactions energy: -522.741 where: short stacking energy: -243.890 Base-Backbone interact. energy: -0.158 local terms energy: -246.567104 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -704.809015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.809015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.809015 (E_RNA) where: Base-Base interactions energy: -485.932 where: short stacking energy: -208.953 Base-Backbone interact. energy: -1.282 local terms energy: -217.595126 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -617.532175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.532175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.532175 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -175.509 Base-Backbone interact. energy: -1.638 local terms energy: -206.259293 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -50.810 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: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -559.012410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012410 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -154.609 Base-Backbone interact. energy: -1.689 local terms energy: -162.420337 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -387.388523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.388523 (E_RNA) where: Base-Base interactions energy: -224.845 where: short stacking energy: -107.964 Base-Backbone interact. energy: -0.580 local terms energy: -161.963672 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -10.039 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -290.177491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.177491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.177491 (E_RNA) where: Base-Base interactions energy: -137.068 where: short stacking energy: -75.208 Base-Backbone interact. energy: -2.978 local terms energy: -150.130864 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: 7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -220.273879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.273879 (E_RNA) where: Base-Base interactions energy: -79.724 where: short stacking energy: -75.695 Base-Backbone interact. energy: 0.684 local terms energy: -141.233984 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -863.868021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.868021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.868021 (E_RNA) where: Base-Base interactions energy: -605.676 where: short stacking energy: -239.560 Base-Backbone interact. energy: 0.024 local terms energy: -258.215911 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -835.685449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.685449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.685449 (E_RNA) where: Base-Base interactions energy: -563.597 where: short stacking energy: -265.426 Base-Backbone interact. energy: -0.735 local terms energy: -271.352824 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -776.027442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.027442 (E_RNA) where: Base-Base interactions energy: -516.785 where: short stacking energy: -244.224 Base-Backbone interact. energy: -0.047 local terms energy: -259.194986 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -73.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -782.442115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.442115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.442115 (E_RNA) where: Base-Base interactions energy: -545.351 where: short stacking energy: -214.962 Base-Backbone interact. energy: -1.166 local terms energy: -235.924511 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -54.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -721.905019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.905019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.905019 (E_RNA) where: Base-Base interactions energy: -497.187 where: short stacking energy: -221.818 Base-Backbone interact. energy: -1.517 local terms energy: -223.201144 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -55.778 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: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -592.642105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.642105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.642105 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -185.598 Base-Backbone interact. energy: -1.478 local terms energy: -192.158032 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -40.417 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -549.873284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.873284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.873284 (E_RNA) where: Base-Base interactions energy: -360.345 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.660 local terms energy: -188.868501 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -30.933 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -432.691119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.691119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.691119 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -116.526 Base-Backbone interact. energy: 0.342 local terms energy: -186.817665 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -361.331858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.331858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.331858 (E_RNA) where: Base-Base interactions energy: -196.889 where: short stacking energy: -92.880 Base-Backbone interact. energy: -1.241 local terms energy: -163.202498 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -230.165326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.165326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.165326 (E_RNA) where: Base-Base interactions energy: -87.676 where: short stacking energy: -80.026 Base-Backbone interact. energy: 1.556 local terms energy: -144.045469 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -13.130 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: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -860.634884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.634884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.634884 (E_RNA) where: Base-Base interactions energy: -600.730 where: short stacking energy: -250.684 Base-Backbone interact. energy: -0.987 local terms energy: -258.917517 where: bonds (distance) C4'-P energy: -51.693 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -846.981861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.981861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.981861 (E_RNA) where: Base-Base interactions energy: -569.072 where: short stacking energy: -259.654 Base-Backbone interact. energy: -0.362 local terms energy: -277.548351 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -58.581 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -760.679217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.679217 (E_RNA) where: Base-Base interactions energy: -502.847 where: short stacking energy: -234.695 Base-Backbone interact. energy: -0.262 local terms energy: -257.570792 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -769.175007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.175007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.175007 (E_RNA) where: Base-Base interactions energy: -517.856 where: short stacking energy: -214.003 Base-Backbone interact. energy: -0.491 local terms energy: -250.828328 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -731.933017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.933017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.933017 (E_RNA) where: Base-Base interactions energy: -507.258 where: short stacking energy: -224.771 Base-Backbone interact. energy: -0.314 local terms energy: -224.361698 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -30.548 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -603.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960175 (E_RNA) where: Base-Base interactions energy: -394.646 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.577 local terms energy: -208.737423 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -45.559 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -561.623684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623684 (E_RNA) where: Base-Base interactions energy: -348.276 where: short stacking energy: -167.359 Base-Backbone interact. energy: 0.566 local terms energy: -213.914295 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -373.251968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.251968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.251968 (E_RNA) where: Base-Base interactions energy: -210.779 where: short stacking energy: -121.231 Base-Backbone interact. energy: 5.149 local terms energy: -167.622092 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -349.854192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.854192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854192 (E_RNA) where: Base-Base interactions energy: -179.223 where: short stacking energy: -109.337 Base-Backbone interact. energy: -1.542 local terms energy: -169.089255 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -237.839060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.839060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.839060 (E_RNA) where: Base-Base interactions energy: -94.337 where: short stacking energy: -67.118 Base-Backbone interact. energy: 1.340 local terms energy: -144.842642 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -847.796420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.796420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.796420 (E_RNA) where: Base-Base interactions energy: -575.584 where: short stacking energy: -256.991 Base-Backbone interact. energy: -0.198 local terms energy: -272.013657 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -77.518 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: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -833.565031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.565031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.565031 (E_RNA) where: Base-Base interactions energy: -580.074 where: short stacking energy: -248.739 Base-Backbone interact. energy: -0.720 local terms energy: -252.771282 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -41.265 tors. eta vs tors. theta energy: -63.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -790.218029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.218029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.218029 (E_RNA) where: Base-Base interactions energy: -549.853 where: short stacking energy: -227.507 Base-Backbone interact. energy: -1.544 local terms energy: -238.821461 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -34.966 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -754.565121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.565121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.565121 (E_RNA) where: Base-Base interactions energy: -506.370 where: short stacking energy: -230.476 Base-Backbone interact. energy: 0.873 local terms energy: -249.068160 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -40.360 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -745.768028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.768028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.768028 (E_RNA) where: Base-Base interactions energy: -520.340 where: short stacking energy: -236.012 Base-Backbone interact. energy: -0.255 local terms energy: -225.172749 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -60.049 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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -627.361461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.361461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.361461 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -183.389 Base-Backbone interact. energy: -1.114 local terms energy: -210.506024 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -545.984590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984590 (E_RNA) where: Base-Base interactions energy: -347.231 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.829 local terms energy: -197.924126 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -407.348041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.348041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.348041 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -126.843 Base-Backbone interact. energy: 1.676 local terms energy: -168.073499 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -314.871511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871511 (E_RNA) where: Base-Base interactions energy: -175.551 where: short stacking energy: -93.038 Base-Backbone interact. energy: 0.224 local terms energy: -139.543979 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -230.520331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.520331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.520331 (E_RNA) where: Base-Base interactions energy: -97.752 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.969 local terms energy: -131.799115 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -856.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.150611 (E_RNA) where: Base-Base interactions energy: -573.353 where: short stacking energy: -263.953 Base-Backbone interact. energy: -0.184 local terms energy: -282.613777 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -78.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -838.198415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.198415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.198415 (E_RNA) where: Base-Base interactions energy: -581.877 where: short stacking energy: -238.099 Base-Backbone interact. energy: -2.292 local terms energy: -254.029934 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -800.921239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.921239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.921239 (E_RNA) where: Base-Base interactions energy: -549.334 where: short stacking energy: -252.070 Base-Backbone interact. energy: 0.291 local terms energy: -251.877986 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -826.895639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.895639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.895639 (E_RNA) where: Base-Base interactions energy: -576.044 where: short stacking energy: -237.855 Base-Backbone interact. energy: 0.061 local terms energy: -250.912908 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -736.189952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.189952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.189952 (E_RNA) where: Base-Base interactions energy: -481.346 where: short stacking energy: -228.151 Base-Backbone interact. energy: 0.708 local terms energy: -255.552298 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -72.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -611.770435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.770435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.770435 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -167.986 Base-Backbone interact. energy: -1.589 local terms energy: -206.266031 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -40.135 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -558.422047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.422047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.422047 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -163.450 Base-Backbone interact. energy: 2.287 local terms energy: -208.289528 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -353.902410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.902410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.902410 (E_RNA) where: Base-Base interactions energy: -175.067 where: short stacking energy: -97.041 Base-Backbone interact. energy: -1.125 local terms energy: -177.711027 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -14.404 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -365.910051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.910051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.910051 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -104.972 Base-Backbone interact. energy: 2.294 local terms energy: -150.821304 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -214.483587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.483587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.483587 (E_RNA) where: Base-Base interactions energy: -67.126 where: short stacking energy: -58.820 Base-Backbone interact. energy: 0.967 local terms energy: -148.324648 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -863.832711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.832711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.832711 (E_RNA) where: Base-Base interactions energy: -589.452 where: short stacking energy: -276.693 Base-Backbone interact. energy: 1.373 local terms energy: -275.753251 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -84.790 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -828.396267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.396267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.396267 (E_RNA) where: Base-Base interactions energy: -577.943 where: short stacking energy: -248.051 Base-Backbone interact. energy: -1.901 local terms energy: -248.552200 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -833.054862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.054862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.054862 (E_RNA) where: Base-Base interactions energy: -589.194 where: short stacking energy: -243.373 Base-Backbone interact. energy: -1.144 local terms energy: -242.716414 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -773.278307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.278307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.278307 (E_RNA) where: Base-Base interactions energy: -516.367 where: short stacking energy: -236.227 Base-Backbone interact. energy: 0.805 local terms energy: -257.716534 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -744.657489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.657489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.657489 (E_RNA) where: Base-Base interactions energy: -505.530 where: short stacking energy: -228.472 Base-Backbone interact. energy: -0.778 local terms energy: -238.349779 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -66.660 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: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -619.439224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.439224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.439224 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.803 local terms energy: -210.095336 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -558.843393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.843393 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -172.151 Base-Backbone interact. energy: -1.679 local terms energy: -208.638538 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -352.479670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.479670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.479670 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.386 local terms energy: -174.128229 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -369.227757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.227757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.227757 (E_RNA) where: Base-Base interactions energy: -206.666 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.207 local terms energy: -162.354928 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -17.925 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -235.289493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.289493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.289493 (E_RNA) where: Base-Base interactions energy: -99.925 where: short stacking energy: -89.009 Base-Backbone interact. energy: -1.469 local terms energy: -133.895107 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -22.770 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: 103 Temperature: 0.900000 Total energy: -859.712543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.712543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.712543 (E_RNA) where: Base-Base interactions energy: -590.232 where: short stacking energy: -271.552 Base-Backbone interact. energy: -0.059 local terms energy: -269.421476 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -82.655 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: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -828.966316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.966316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.966316 (E_RNA) where: Base-Base interactions energy: -581.971 where: short stacking energy: -233.364 Base-Backbone interact. energy: -1.149 local terms energy: -245.846925 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -39.198 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -840.959560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.959560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.959560 (E_RNA) where: Base-Base interactions energy: -590.725 where: short stacking energy: -234.784 Base-Backbone interact. energy: -1.088 local terms energy: -249.146962 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -33.877 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -799.021838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.021838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.021838 (E_RNA) where: Base-Base interactions energy: -544.973 where: short stacking energy: -251.951 Base-Backbone interact. energy: 1.031 local terms energy: -255.079361 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -75.311 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -730.844779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.844779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.844779 (E_RNA) where: Base-Base interactions energy: -496.685 where: short stacking energy: -215.894 Base-Backbone interact. energy: -1.005 local terms energy: -233.154186 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -65.880 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -596.951827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951827 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -188.880 Base-Backbone interact. energy: 0.118 local terms energy: -201.691562 where: bonds (distance) C4'-P energy: -39.326 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -568.690824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.690824 (E_RNA) where: Base-Base interactions energy: -365.113 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.686 local terms energy: -202.892119 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -37.695 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -364.093173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.093173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.093173 (E_RNA) where: Base-Base interactions energy: -185.749 where: short stacking energy: -110.922 Base-Backbone interact. energy: -0.872 local terms energy: -177.472311 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -356.882278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.882278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.882278 (E_RNA) where: Base-Base interactions energy: -196.070 where: short stacking energy: -97.271 Base-Backbone interact. energy: -1.043 local terms energy: -159.768719 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -228.616452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.616452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.616452 (E_RNA) where: Base-Base interactions energy: -89.850 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.168 local terms energy: -138.597982 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: 4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -870.554778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.554778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.554778 (E_RNA) where: Base-Base interactions energy: -588.011 where: short stacking energy: -265.418 Base-Backbone interact. energy: -0.686 local terms energy: -281.857818 where: bonds (distance) C4'-P energy: -53.496 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -80.405 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -847.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.755497 (E_RNA) where: Base-Base interactions energy: -591.476 where: short stacking energy: -241.522 Base-Backbone interact. energy: -1.567 local terms energy: -254.712157 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -67.966 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -857.348615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.348615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.348615 (E_RNA) where: Base-Base interactions energy: -596.123 where: short stacking energy: -243.129 Base-Backbone interact. energy: -0.220 local terms energy: -261.004888 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -788.780522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.780522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.780522 (E_RNA) where: Base-Base interactions energy: -536.272 where: short stacking energy: -239.077 Base-Backbone interact. energy: -0.498 local terms energy: -252.010568 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -727.418493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.418493 (E_RNA) where: Base-Base interactions energy: -482.292 where: short stacking energy: -216.517 Base-Backbone interact. energy: -0.180 local terms energy: -244.946143 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -71.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -613.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.082696 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -191.222 Base-Backbone interact. energy: 2.869 local terms energy: -217.417641 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -39.953 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -517.183958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.183958 (E_RNA) where: Base-Base interactions energy: -342.006 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.958 local terms energy: -174.219546 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -378.244726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.244726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244726 (E_RNA) where: Base-Base interactions energy: -217.170 where: short stacking energy: -129.767 Base-Backbone interact. energy: -0.597 local terms energy: -160.477806 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -356.795725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.795725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.795725 (E_RNA) where: Base-Base interactions energy: -188.466 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.329 local terms energy: -168.000769 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -203.872024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.872024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.872024 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -71.551 Base-Backbone interact. energy: 0.918 local terms energy: -130.151478 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -19.240 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: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -863.199321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.199321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.199321 (E_RNA) where: Base-Base interactions energy: -592.398 where: short stacking energy: -258.903 Base-Backbone interact. energy: -0.242 local terms energy: -270.559243 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -44.571 tors. eta vs tors. theta energy: -78.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -864.961790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.961790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.961790 (E_RNA) where: Base-Base interactions energy: -599.365 where: short stacking energy: -262.117 Base-Backbone interact. energy: -0.574 local terms energy: -265.022567 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -68.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -828.631730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.631730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.631730 (E_RNA) where: Base-Base interactions energy: -575.029 where: short stacking energy: -228.388 Base-Backbone interact. energy: -0.055 local terms energy: -253.547060 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -57.378 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -61.994 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -780.767521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.767521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.767521 (E_RNA) where: Base-Base interactions energy: -543.328 where: short stacking energy: -228.189 Base-Backbone interact. energy: 0.091 local terms energy: -237.531027 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -75.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -730.333687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.333687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.333687 (E_RNA) where: Base-Base interactions energy: -481.992 where: short stacking energy: -223.370 Base-Backbone interact. energy: -0.878 local terms energy: -247.463082 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -68.414 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -606.548092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.548092 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.732 local terms energy: -206.698738 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -561.582014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582014 (E_RNA) where: Base-Base interactions energy: -359.434 where: short stacking energy: -180.049 Base-Backbone interact. energy: 1.652 local terms energy: -203.799590 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -404.675005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.675005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.675005 (E_RNA) where: Base-Base interactions energy: -225.542 where: short stacking energy: -116.488 Base-Backbone interact. energy: 1.007 local terms energy: -180.140410 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -16.354 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -325.986339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.986339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.986339 (E_RNA) where: Base-Base interactions energy: -154.248 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.118 local terms energy: -171.620633 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -214.886168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.886168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.886168 (E_RNA) where: Base-Base interactions energy: -75.867 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.337 local terms energy: -138.682885 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: 10.849 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -865.187115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.187115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.187115 (E_RNA) where: Base-Base interactions energy: -600.220 where: short stacking energy: -261.930 Base-Backbone interact. energy: -0.835 local terms energy: -264.131908 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -835.566763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.566763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.566763 (E_RNA) where: Base-Base interactions energy: -564.718 where: short stacking energy: -254.604 Base-Backbone interact. energy: -3.331 local terms energy: -267.518010 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -72.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -831.661975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.661975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.661975 (E_RNA) where: Base-Base interactions energy: -577.910 where: short stacking energy: -238.920 Base-Backbone interact. energy: 0.666 local terms energy: -254.417298 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -762.799432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.799432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.799432 (E_RNA) where: Base-Base interactions energy: -510.455 where: short stacking energy: -224.059 Base-Backbone interact. energy: -1.627 local terms energy: -250.717125 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -72.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -697.370607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.370607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.370607 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -201.641 Base-Backbone interact. energy: 0.786 local terms energy: -244.489429 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -68.031 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -630.812233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.812233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.812233 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -190.230 Base-Backbone interact. energy: -1.323 local terms energy: -219.862327 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -43.776 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -552.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.375543 (E_RNA) where: Base-Base interactions energy: -362.066 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.523 local terms energy: -189.785866 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -36.745 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -379.812244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.812244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.812244 (E_RNA) where: Base-Base interactions energy: -221.800 where: short stacking energy: -118.736 Base-Backbone interact. energy: -1.636 local terms energy: -156.376556 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -15.135 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: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -365.957679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.957679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.957679 (E_RNA) where: Base-Base interactions energy: -197.536 where: short stacking energy: -91.870 Base-Backbone interact. energy: 0.136 local terms energy: -168.557922 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -14.276 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: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -209.384774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.384774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.384774 (E_RNA) where: Base-Base interactions energy: -82.017 where: short stacking energy: -68.652 Base-Backbone interact. energy: -0.674 local terms energy: -126.694199 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: 3.608 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -895.601217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.601217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.601217 (E_RNA) where: Base-Base interactions energy: -619.067 where: short stacking energy: -262.561 Base-Backbone interact. energy: -0.473 local terms energy: -276.060527 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -72.808 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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -837.449660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.449660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.449660 (E_RNA) where: Base-Base interactions energy: -573.523 where: short stacking energy: -268.574 Base-Backbone interact. energy: 1.110 local terms energy: -265.036174 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -82.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -806.219920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.219920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.219920 (E_RNA) where: Base-Base interactions energy: -559.142 where: short stacking energy: -207.237 Base-Backbone interact. energy: -2.626 local terms energy: -244.452652 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -768.868129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.868129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.868129 (E_RNA) where: Base-Base interactions energy: -517.427 where: short stacking energy: -238.827 Base-Backbone interact. energy: -0.789 local terms energy: -250.652501 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -727.619002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.619002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.619002 (E_RNA) where: Base-Base interactions energy: -478.695 where: short stacking energy: -218.359 Base-Backbone interact. energy: -0.203 local terms energy: -248.720117 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -609.502510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.502510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.502510 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -183.334 Base-Backbone interact. energy: 0.585 local terms energy: -193.057696 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -533.190221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.190221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.190221 (E_RNA) where: Base-Base interactions energy: -346.926 where: short stacking energy: -157.175 Base-Backbone interact. energy: 2.084 local terms energy: -188.347704 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: -26.905 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: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -425.272045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.272045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.272045 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -120.464 Base-Backbone interact. energy: -1.018 local terms energy: -195.183616 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -369.437128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437128 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -108.060 Base-Backbone interact. energy: -0.147 local terms energy: -174.120048 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -211.851360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.851360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.851360 (E_RNA) where: Base-Base interactions energy: -61.913 where: short stacking energy: -46.676 Base-Backbone interact. energy: 0.533 local terms energy: -150.471021 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: 0.614 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: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -893.277196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.277196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.277196 (E_RNA) where: Base-Base interactions energy: -621.869 where: short stacking energy: -258.129 Base-Backbone interact. energy: 1.624 local terms energy: -273.032058 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -835.429344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.429344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.429344 (E_RNA) where: Base-Base interactions energy: -564.321 where: short stacking energy: -252.245 Base-Backbone interact. energy: -0.526 local terms energy: -270.582463 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -70.727 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: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -802.634369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.634369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.634369 (E_RNA) where: Base-Base interactions energy: -555.740 where: short stacking energy: -232.987 Base-Backbone interact. energy: -1.356 local terms energy: -245.538198 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -776.681451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.681451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.681451 (E_RNA) where: Base-Base interactions energy: -531.829 where: short stacking energy: -228.317 Base-Backbone interact. energy: -2.261 local terms energy: -242.591089 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -65.683 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -715.636558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.636558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.636558 (E_RNA) where: Base-Base interactions energy: -473.701 where: short stacking energy: -226.452 Base-Backbone interact. energy: -0.467 local terms energy: -241.468045 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -67.630 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -602.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.014742 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -181.297 Base-Backbone interact. energy: -0.876 local terms energy: -216.509411 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -560.962635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.962635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962635 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -169.739 Base-Backbone interact. energy: -1.012 local terms energy: -191.101915 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -421.873018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.873018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.873018 (E_RNA) where: Base-Base interactions energy: -232.520 where: short stacking energy: -130.324 Base-Backbone interact. energy: -1.750 local terms energy: -187.603083 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -317.215271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.215271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.215271 (E_RNA) where: Base-Base interactions energy: -123.570 where: short stacking energy: -81.824 Base-Backbone interact. energy: -0.686 local terms energy: -192.959371 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -12.188 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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -386.667351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.667351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.667351 (E_RNA) where: Base-Base interactions energy: -206.351 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.781 local terms energy: -179.535725 where: bonds (distance) C4'-P energy: -53.500 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -878.911553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.911553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.911553 (E_RNA) where: Base-Base interactions energy: -606.828 where: short stacking energy: -252.647 Base-Backbone interact. energy: -0.354 local terms energy: -271.729497 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -72.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -824.765935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.765935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.765935 (E_RNA) where: Base-Base interactions energy: -567.618 where: short stacking energy: -234.787 Base-Backbone interact. energy: 0.393 local terms energy: -257.540740 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -73.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -810.396601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.396601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.396601 (E_RNA) where: Base-Base interactions energy: -562.270 where: short stacking energy: -226.060 Base-Backbone interact. energy: -0.537 local terms energy: -247.589760 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -775.653413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.653413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.653413 (E_RNA) where: Base-Base interactions energy: -511.972 where: short stacking energy: -232.879 Base-Backbone interact. energy: -1.336 local terms energy: -262.345667 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -71.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -685.501856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.501856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.501856 (E_RNA) where: Base-Base interactions energy: -456.657 where: short stacking energy: -223.474 Base-Backbone interact. energy: 0.072 local terms energy: -228.916012 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -63.881 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: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -611.582104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.582104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.582104 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.320 local terms energy: -209.310075 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -602.560979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560979 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -178.561 Base-Backbone interact. energy: -1.560 local terms energy: -200.077702 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -40.867 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -307.117057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.117057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.117057 (E_RNA) where: Base-Base interactions energy: -139.299 where: short stacking energy: -109.962 Base-Backbone interact. energy: 0.664 local terms energy: -168.482070 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -395.786975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.786975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786975 (E_RNA) where: Base-Base interactions energy: -220.566 where: short stacking energy: -121.683 Base-Backbone interact. energy: -2.341 local terms energy: -172.879669 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -25.056 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: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -322.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.488060 (E_RNA) where: Base-Base interactions energy: -174.394 where: short stacking energy: -95.060 Base-Backbone interact. energy: 1.333 local terms energy: -149.427348 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -861.241203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.241203 (E_RNA) where: Base-Base interactions energy: -602.497 where: short stacking energy: -245.692 Base-Backbone interact. energy: -0.610 local terms energy: -258.134153 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -69.401 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -848.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.960175 (E_RNA) where: Base-Base interactions energy: -570.229 where: short stacking energy: -259.888 Base-Backbone interact. energy: -1.224 local terms energy: -277.507164 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -78.153 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -822.409063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.409063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.409063 (E_RNA) where: Base-Base interactions energy: -577.510 where: short stacking energy: -238.901 Base-Backbone interact. energy: -0.749 local terms energy: -244.150465 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -742.409819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.409819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.409819 (E_RNA) where: Base-Base interactions energy: -500.210 where: short stacking energy: -224.622 Base-Backbone interact. energy: -3.644 local terms energy: -238.555659 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -67.508 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: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -713.269816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.269816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.269816 (E_RNA) where: Base-Base interactions energy: -473.952 where: short stacking energy: -206.614 Base-Backbone interact. energy: -0.196 local terms energy: -239.121888 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -626.477226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.477226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.477226 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -187.176 Base-Backbone interact. energy: -0.953 local terms energy: -208.003354 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -47.677 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -565.613634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.613634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.613634 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -154.390 Base-Backbone interact. energy: -1.736 local terms energy: -196.880262 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -367.303580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.303580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.303580 (E_RNA) where: Base-Base interactions energy: -210.953 where: short stacking energy: -102.657 Base-Backbone interact. energy: 0.018 local terms energy: -156.368237 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -14.349 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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -389.024576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.024576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.024576 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.392 local terms energy: -170.010753 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -314.258934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.258934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.258934 (E_RNA) where: Base-Base interactions energy: -161.914 where: short stacking energy: -95.368 Base-Backbone interact. energy: -1.384 local terms energy: -150.961333 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -882.995629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.995629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.995629 (E_RNA) where: Base-Base interactions energy: -638.532 where: short stacking energy: -248.067 Base-Backbone interact. energy: 1.265 local terms energy: -245.728373 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -843.000948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.000948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.000948 (E_RNA) where: Base-Base interactions energy: -584.558 where: short stacking energy: -265.572 Base-Backbone interact. energy: -0.237 local terms energy: -258.205806 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -36.464 tors. eta vs tors. theta energy: -75.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -818.646230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.646230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.646230 (E_RNA) where: Base-Base interactions energy: -568.841 where: short stacking energy: -239.205 Base-Backbone interact. energy: 1.725 local terms energy: -251.530043 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -771.911644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.911644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.911644 (E_RNA) where: Base-Base interactions energy: -513.011 where: short stacking energy: -241.900 Base-Backbone interact. energy: 3.486 local terms energy: -262.386735 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -70.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -741.394184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.394184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.394184 (E_RNA) where: Base-Base interactions energy: -500.914 where: short stacking energy: -246.137 Base-Backbone interact. energy: -0.017 local terms energy: -240.463636 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -661.303504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.303504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.303504 (E_RNA) where: Base-Base interactions energy: -453.493 where: short stacking energy: -199.640 Base-Backbone interact. energy: -0.257 local terms energy: -207.554138 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -579.457885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.457885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457885 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -154.281 Base-Backbone interact. energy: -1.037 local terms energy: -195.248847 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -38.902 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: 111 Temperature: 1.250000 Total energy: -350.057620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.057620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.057620 (E_RNA) where: Base-Base interactions energy: -181.311 where: short stacking energy: -98.692 Base-Backbone interact. energy: -0.403 local terms energy: -168.343243 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -395.071502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.071502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.071502 (E_RNA) where: Base-Base interactions energy: -218.093 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.518 local terms energy: -176.460513 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -325.469224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.469224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.469224 (E_RNA) where: Base-Base interactions energy: -166.291 where: short stacking energy: -94.872 Base-Backbone interact. energy: 3.133 local terms energy: -162.311572 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -875.566372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.566372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.566372 (E_RNA) where: Base-Base interactions energy: -620.738 where: short stacking energy: -232.655 Base-Backbone interact. energy: -1.172 local terms energy: -253.655765 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -855.059669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.059669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.059669 (E_RNA) where: Base-Base interactions energy: -570.574 where: short stacking energy: -255.264 Base-Backbone interact. energy: -0.912 local terms energy: -283.573552 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -82.923 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: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -818.421081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.421081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.421081 (E_RNA) where: Base-Base interactions energy: -568.719 where: short stacking energy: -219.089 Base-Backbone interact. energy: 3.577 local terms energy: -253.279047 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -794.366230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.366230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.366230 (E_RNA) where: Base-Base interactions energy: -535.027 where: short stacking energy: -235.762 Base-Backbone interact. energy: -0.500 local terms energy: -258.839381 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -73.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -691.757729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.757729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.757729 (E_RNA) where: Base-Base interactions energy: -470.089 where: short stacking energy: -210.578 Base-Backbone interact. energy: 0.031 local terms energy: -221.700224 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -710.286148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.286148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.286148 (E_RNA) where: Base-Base interactions energy: -469.831 where: short stacking energy: -228.979 Base-Backbone interact. energy: -0.782 local terms energy: -239.673102 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -567.320041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320041 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.841 local terms energy: -169.203260 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -335.069769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.069769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.069769 (E_RNA) where: Base-Base interactions energy: -186.798 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.416 local terms energy: -147.855725 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: 1.140 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -393.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.245036 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.233 local terms energy: -148.644935 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -357.349970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.349970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.349970 (E_RNA) where: Base-Base interactions energy: -222.869 where: short stacking energy: -117.881 Base-Backbone interact. energy: 3.620 local terms energy: -138.100589 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -882.837749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.837749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.837749 (E_RNA) where: Base-Base interactions energy: -612.296 where: short stacking energy: -262.658 Base-Backbone interact. energy: 0.826 local terms energy: -271.367458 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -76.735 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: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -848.688466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.688466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.688466 (E_RNA) where: Base-Base interactions energy: -586.402 where: short stacking energy: -253.234 Base-Backbone interact. energy: -1.201 local terms energy: -261.084821 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -38.140 tors. eta vs tors. theta energy: -70.449 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -826.024991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.024991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.024991 (E_RNA) where: Base-Base interactions energy: -557.434 where: short stacking energy: -247.113 Base-Backbone interact. energy: -0.033 local terms energy: -268.557836 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -61.737 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -77.201 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -771.158425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.158425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.158425 (E_RNA) where: Base-Base interactions energy: -515.659 where: short stacking energy: -224.947 Base-Backbone interact. energy: -0.983 local terms energy: -254.516262 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -66.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -712.010141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.010141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.010141 (E_RNA) where: Base-Base interactions energy: -487.609 where: short stacking energy: -223.805 Base-Backbone interact. energy: -0.968 local terms energy: -223.433251 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -711.626880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.626880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.626880 (E_RNA) where: Base-Base interactions energy: -477.652 where: short stacking energy: -217.983 Base-Backbone interact. energy: -0.796 local terms energy: -233.178602 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -580.934881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.934881 (E_RNA) where: Base-Base interactions energy: -360.722 where: short stacking energy: -177.153 Base-Backbone interact. energy: -0.942 local terms energy: -219.270800 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -50.267 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -431.672345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.672345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.672345 (E_RNA) where: Base-Base interactions energy: -267.395 where: short stacking energy: -111.836 Base-Backbone interact. energy: -0.369 local terms energy: -163.907604 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -320.938260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.938260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.938260 (E_RNA) where: Base-Base interactions energy: -182.621 where: short stacking energy: -88.426 Base-Backbone interact. energy: 0.754 local terms energy: -139.071121 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 3.749 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -356.054151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.054151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.054151 (E_RNA) where: Base-Base interactions energy: -199.358 where: short stacking energy: -101.675 Base-Backbone interact. energy: -0.960 local terms energy: -155.735741 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -9.813 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -896.484235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.484235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.484235 (E_RNA) where: Base-Base interactions energy: -617.353 where: short stacking energy: -267.508 Base-Backbone interact. energy: -1.455 local terms energy: -277.676388 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -61.224 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -75.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -823.481085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.481085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.481085 (E_RNA) where: Base-Base interactions energy: -566.059 where: short stacking energy: -233.369 Base-Backbone interact. energy: -2.722 local terms energy: -254.699870 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -66.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -819.258442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.258442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.258442 (E_RNA) where: Base-Base interactions energy: -562.431 where: short stacking energy: -264.016 Base-Backbone interact. energy: -0.354 local terms energy: -256.473023 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -81.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -790.421333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.421333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.421333 (E_RNA) where: Base-Base interactions energy: -536.737 where: short stacking energy: -228.207 Base-Backbone interact. energy: -1.769 local terms energy: -251.915747 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -72.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -711.105022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.105022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.105022 (E_RNA) where: Base-Base interactions energy: -468.910 where: short stacking energy: -221.726 Base-Backbone interact. energy: 2.145 local terms energy: -244.340228 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -671.435423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.435423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.435423 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -191.463 Base-Backbone interact. energy: -1.188 local terms energy: -243.469460 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -612.656335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656335 (E_RNA) where: Base-Base interactions energy: -403.813 where: short stacking energy: -190.827 Base-Backbone interact. energy: 0.324 local terms energy: -209.167121 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -45.022 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -432.876950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.876950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.876950 (E_RNA) where: Base-Base interactions energy: -249.010 where: short stacking energy: -127.236 Base-Backbone interact. energy: -1.716 local terms energy: -182.150888 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -368.214012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.214012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.214012 (E_RNA) where: Base-Base interactions energy: -196.206 where: short stacking energy: -106.390 Base-Backbone interact. energy: -0.870 local terms energy: -171.138620 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -16.934 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: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -317.099911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.099911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.099911 (E_RNA) where: Base-Base interactions energy: -158.574 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.006 local terms energy: -158.519580 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -882.123971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.123971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.123971 (E_RNA) where: Base-Base interactions energy: -614.202 where: short stacking energy: -243.876 Base-Backbone interact. energy: -0.151 local terms energy: -267.771843 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -831.267748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.267748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.267748 (E_RNA) where: Base-Base interactions energy: -565.684 where: short stacking energy: -256.605 Base-Backbone interact. energy: -1.349 local terms energy: -264.235022 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -72.203 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: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -812.420679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.420679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.420679 (E_RNA) where: Base-Base interactions energy: -553.177 where: short stacking energy: -231.014 Base-Backbone interact. energy: 5.301 local terms energy: -264.544719 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -760.290181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.290181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.290181 (E_RNA) where: Base-Base interactions energy: -523.245 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.640 local terms energy: -236.405390 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -65.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -699.829262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.829262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.829262 (E_RNA) where: Base-Base interactions energy: -472.849 where: short stacking energy: -222.781 Base-Backbone interact. energy: 0.364 local terms energy: -227.344567 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -694.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.231537 (E_RNA) where: Base-Base interactions energy: -462.906 where: short stacking energy: -215.741 Base-Backbone interact. energy: -2.099 local terms energy: -229.227432 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -30.895 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -670.471182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.471182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.471182 (E_RNA) where: Base-Base interactions energy: -463.274 where: short stacking energy: -199.518 Base-Backbone interact. energy: -1.051 local terms energy: -206.145599 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -53.117 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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -442.869537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.869537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.869537 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -128.141 Base-Backbone interact. energy: 0.673 local terms energy: -178.846624 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -33.650 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -345.923288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923288 (E_RNA) where: Base-Base interactions energy: -189.141 where: short stacking energy: -102.039 Base-Backbone interact. energy: -0.669 local terms energy: -156.113710 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -317.509730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.509730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.509730 (E_RNA) where: Base-Base interactions energy: -150.304 where: short stacking energy: -75.145 Base-Backbone interact. energy: -1.528 local terms energy: -165.678475 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -890.831373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.831373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.831373 (E_RNA) where: Base-Base interactions energy: -620.521 where: short stacking energy: -254.169 Base-Backbone interact. energy: -1.520 local terms energy: -268.790936 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -47.371 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -814.130308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.130308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.130308 (E_RNA) where: Base-Base interactions energy: -557.480 where: short stacking energy: -246.900 Base-Backbone interact. energy: -0.833 local terms energy: -255.816883 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -73.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -812.607944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.607944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.607944 (E_RNA) where: Base-Base interactions energy: -575.938 where: short stacking energy: -230.290 Base-Backbone interact. energy: -1.005 local terms energy: -235.665266 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -68.079 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -761.529191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.529191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.529191 (E_RNA) where: Base-Base interactions energy: -506.993 where: short stacking energy: -225.211 Base-Backbone interact. energy: 0.862 local terms energy: -255.398073 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -722.581680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.581680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.581680 (E_RNA) where: Base-Base interactions energy: -479.942 where: short stacking energy: -226.452 Base-Backbone interact. energy: -0.915 local terms energy: -241.724880 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -66.823 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -689.411488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.411488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.411488 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -201.928 Base-Backbone interact. energy: 1.170 local terms energy: -243.823759 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -650.592410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.592410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.592410 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.997 local terms energy: -216.169150 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -413.619207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.619207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.619207 (E_RNA) where: Base-Base interactions energy: -234.622 where: short stacking energy: -111.386 Base-Backbone interact. energy: -1.162 local terms energy: -177.835381 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -354.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868399 (E_RNA) where: Base-Base interactions energy: -193.643 where: short stacking energy: -92.859 Base-Backbone interact. energy: -1.293 local terms energy: -159.931877 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -318.868866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.868866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.868866 (E_RNA) where: Base-Base interactions energy: -170.791 where: short stacking energy: -84.367 Base-Backbone interact. energy: 0.836 local terms energy: -148.914148 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -893.667728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.667728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.667728 (E_RNA) where: Base-Base interactions energy: -628.775 where: short stacking energy: -254.306 Base-Backbone interact. energy: 1.591 local terms energy: -266.484025 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -65.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -832.592539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.592539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.592539 (E_RNA) where: Base-Base interactions energy: -591.525 where: short stacking energy: -242.946 Base-Backbone interact. energy: -2.453 local terms energy: -238.613971 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -799.623231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.623231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.623231 (E_RNA) where: Base-Base interactions energy: -532.403 where: short stacking energy: -250.033 Base-Backbone interact. energy: -1.083 local terms energy: -266.138022 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -75.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -731.230348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.230348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.230348 (E_RNA) where: Base-Base interactions energy: -484.267 where: short stacking energy: -243.269 Base-Backbone interact. energy: -0.411 local terms energy: -246.552309 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -75.782 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -726.228664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.228664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.228664 (E_RNA) where: Base-Base interactions energy: -501.272 where: short stacking energy: -218.784 Base-Backbone interact. energy: -1.325 local terms energy: -223.631555 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -58.875 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -717.810040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.810040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.810040 (E_RNA) where: Base-Base interactions energy: -455.176 where: short stacking energy: -201.982 Base-Backbone interact. energy: 0.085 local terms energy: -262.718737 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -59.402 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -63.587 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: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -648.825961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.825961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.825961 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -196.195 Base-Backbone interact. energy: -1.224 local terms energy: -206.661801 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -27.400 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -413.744561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.744561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.744561 (E_RNA) where: Base-Base interactions energy: -247.399 where: short stacking energy: -127.401 Base-Backbone interact. energy: -1.101 local terms energy: -165.244526 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -413.981137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.981137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.981137 (E_RNA) where: Base-Base interactions energy: -255.276 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.104 local terms energy: -158.600597 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -14.060 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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -284.782184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.782184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.782184 (E_RNA) where: Base-Base interactions energy: -137.778 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.936 local terms energy: -146.068635 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.431 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -886.272506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.272506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.272506 (E_RNA) where: Base-Base interactions energy: -625.060 where: short stacking energy: -251.880 Base-Backbone interact. energy: -0.895 local terms energy: -260.318448 where: bonds (distance) C4'-P energy: -53.117 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -848.344332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.344332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.344332 (E_RNA) where: Base-Base interactions energy: -606.306 where: short stacking energy: -256.086 Base-Backbone interact. energy: -1.364 local terms energy: -240.674256 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -779.543543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.543543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.543543 (E_RNA) where: Base-Base interactions energy: -509.075 where: short stacking energy: -246.069 Base-Backbone interact. energy: -1.432 local terms energy: -269.036661 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -785.378525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.378525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.378525 (E_RNA) where: Base-Base interactions energy: -530.955 where: short stacking energy: -246.217 Base-Backbone interact. energy: -0.748 local terms energy: -253.675962 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -746.874453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.874453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.874453 (E_RNA) where: Base-Base interactions energy: -491.240 where: short stacking energy: -220.764 Base-Backbone interact. energy: -0.129 local terms energy: -255.505555 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -689.675063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.675063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.675063 (E_RNA) where: Base-Base interactions energy: -461.698 where: short stacking energy: -211.878 Base-Backbone interact. energy: -0.724 local terms energy: -227.253403 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -27.025 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -622.099992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.099992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.099992 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -177.587 Base-Backbone interact. energy: 2.628 local terms energy: -217.805846 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -46.996 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -411.312537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.312537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.312537 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -103.316 Base-Backbone interact. energy: -1.622 local terms energy: -185.054826 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -16.997 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -386.207346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.207346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.207346 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -114.288 Base-Backbone interact. energy: 0.519 local terms energy: -169.905799 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -267.301409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.301409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.301409 (E_RNA) where: Base-Base interactions energy: -101.739 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.178 local terms energy: -165.384504 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -20.877 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -890.623770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.623770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.623770 (E_RNA) where: Base-Base interactions energy: -632.648 where: short stacking energy: -250.851 Base-Backbone interact. energy: -0.797 local terms energy: -257.178789 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -66.680 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -830.091056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.091056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.091056 (E_RNA) where: Base-Base interactions energy: -574.888 where: short stacking energy: -230.568 Base-Backbone interact. energy: 0.438 local terms energy: -255.640757 where: bonds (distance) C4'-P energy: -51.099 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -766.868221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.868221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.868221 (E_RNA) where: Base-Base interactions energy: -510.276 where: short stacking energy: -249.568 Base-Backbone interact. energy: -0.001 local terms energy: -256.591445 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -802.895255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.895255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.895255 (E_RNA) where: Base-Base interactions energy: -539.542 where: short stacking energy: -242.724 Base-Backbone interact. energy: 0.335 local terms energy: -263.687650 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -68.798 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -744.548624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.548624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.548624 (E_RNA) where: Base-Base interactions energy: -493.582 where: short stacking energy: -228.057 Base-Backbone interact. energy: -0.652 local terms energy: -250.314863 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -75.100 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -709.591924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.591924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.591924 (E_RNA) where: Base-Base interactions energy: -483.170 where: short stacking energy: -225.500 Base-Backbone interact. energy: -0.167 local terms energy: -226.254315 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -605.552899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552899 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -179.926 Base-Backbone interact. energy: -0.994 local terms energy: -204.544892 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -392.808986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.808986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808986 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -114.509 Base-Backbone interact. energy: -1.080 local terms energy: -181.107255 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -30.125 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -392.937577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937577 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -123.885 Base-Backbone interact. energy: 1.273 local terms energy: -163.961401 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -19.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -322.905742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.905742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.905742 (E_RNA) where: Base-Base interactions energy: -179.900 where: short stacking energy: -104.599 Base-Backbone interact. energy: 6.999 local terms energy: -150.004664 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -902.854212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.854212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.854212 (E_RNA) where: Base-Base interactions energy: -622.981 where: short stacking energy: -263.882 Base-Backbone interact. energy: -0.742 local terms energy: -279.131723 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -828.645644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.645644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.645644 (E_RNA) where: Base-Base interactions energy: -585.777 where: short stacking energy: -240.069 Base-Backbone interact. energy: -0.235 local terms energy: -242.633775 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -68.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -778.374201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.374201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.374201 (E_RNA) where: Base-Base interactions energy: -515.319 where: short stacking energy: -240.723 Base-Backbone interact. energy: -0.206 local terms energy: -262.849692 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -70.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -821.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.139938 (E_RNA) where: Base-Base interactions energy: -558.778 where: short stacking energy: -253.079 Base-Backbone interact. energy: 0.210 local terms energy: -262.571764 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -74.398 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -735.487671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.487671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.487671 (E_RNA) where: Base-Base interactions energy: -494.744 where: short stacking energy: -222.773 Base-Backbone interact. energy: -0.548 local terms energy: -240.194945 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -30.753 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -729.837565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.837565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.837565 (E_RNA) where: Base-Base interactions energy: -489.915 where: short stacking energy: -227.773 Base-Backbone interact. energy: -0.549 local terms energy: -239.373887 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -617.974072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.974072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.974072 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -182.969 Base-Backbone interact. energy: -1.111 local terms energy: -220.787765 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -420.502924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.502924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.502924 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -129.345 Base-Backbone interact. energy: 0.898 local terms energy: -194.625408 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -372.661351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.661351 (E_RNA) where: Base-Base interactions energy: -214.737 where: short stacking energy: -122.244 Base-Backbone interact. energy: -1.400 local terms energy: -156.523930 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -3.645 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -333.760235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.760235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.760235 (E_RNA) where: Base-Base interactions energy: -184.258 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.539 local terms energy: -148.963435 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -913.052269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.052269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.052269 (E_RNA) where: Base-Base interactions energy: -634.251 where: short stacking energy: -246.814 Base-Backbone interact. energy: -0.064 local terms energy: -278.737091 where: bonds (distance) C4'-P energy: -56.964 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -843.220418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.220418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.220418 (E_RNA) where: Base-Base interactions energy: -577.390 where: short stacking energy: -232.462 Base-Backbone interact. energy: -2.744 local terms energy: -263.086264 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -68.341 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: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -760.913728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.913728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.913728 (E_RNA) where: Base-Base interactions energy: -496.556 where: short stacking energy: -243.143 Base-Backbone interact. energy: -0.871 local terms energy: -263.487074 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -797.407471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.407471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.407471 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -240.379 Base-Backbone interact. energy: -0.010 local terms energy: -243.069908 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -742.950128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.950128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.950128 (E_RNA) where: Base-Base interactions energy: -509.314 where: short stacking energy: -235.313 Base-Backbone interact. energy: 0.797 local terms energy: -234.433342 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -65.965 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -743.534207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.534207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.534207 (E_RNA) where: Base-Base interactions energy: -508.700 where: short stacking energy: -219.881 Base-Backbone interact. energy: 0.378 local terms energy: -235.212005 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -68.200 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -590.772330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772330 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.376 local terms energy: -208.422584 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -417.621121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.621121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.621121 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -137.690 Base-Backbone interact. energy: 2.730 local terms energy: -161.861524 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -21.426 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -363.657798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.657798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.657798 (E_RNA) where: Base-Base interactions energy: -197.746 where: short stacking energy: -108.224 Base-Backbone interact. energy: 3.534 local terms energy: -169.446184 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -312.007566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.007566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.007566 (E_RNA) where: Base-Base interactions energy: -164.567 where: short stacking energy: -94.229 Base-Backbone interact. energy: -1.600 local terms energy: -145.841073 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -27.146 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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -915.080477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.080477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.080477 (E_RNA) where: Base-Base interactions energy: -635.619 where: short stacking energy: -261.207 Base-Backbone interact. energy: -0.953 local terms energy: -278.508652 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -55.814 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -858.248984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.248984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.248984 (E_RNA) where: Base-Base interactions energy: -603.889 where: short stacking energy: -249.874 Base-Backbone interact. energy: -0.500 local terms energy: -253.860047 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -66.980 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -815.095810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.095810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.095810 (E_RNA) where: Base-Base interactions energy: -553.503 where: short stacking energy: -234.453 Base-Backbone interact. energy: -1.814 local terms energy: -259.779123 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -746.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.704227 (E_RNA) where: Base-Base interactions energy: -491.477 where: short stacking energy: -237.926 Base-Backbone interact. energy: -0.501 local terms energy: -254.726069 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -71.818 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -770.452066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.452066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.452066 (E_RNA) where: Base-Base interactions energy: -522.626 where: short stacking energy: -233.422 Base-Backbone interact. energy: -0.532 local terms energy: -247.294647 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -699.161520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.161520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.161520 (E_RNA) where: Base-Base interactions energy: -476.599 where: short stacking energy: -225.128 Base-Backbone interact. energy: -0.295 local terms energy: -222.266744 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -611.070115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.070115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070115 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -184.290 Base-Backbone interact. energy: -1.394 local terms energy: -196.979840 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -454.271678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.271678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.271678 (E_RNA) where: Base-Base interactions energy: -252.337 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.252 local terms energy: -201.682313 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -29.055 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -330.147194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.147194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.147194 (E_RNA) where: Base-Base interactions energy: -178.946 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.610 local terms energy: -150.591426 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -331.024575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.024575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.024575 (E_RNA) where: Base-Base interactions energy: -167.839 where: short stacking energy: -101.774 Base-Backbone interact. energy: -1.344 local terms energy: -161.841127 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -15.566 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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -912.184265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.184265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.184265 (E_RNA) where: Base-Base interactions energy: -632.814 where: short stacking energy: -262.404 Base-Backbone interact. energy: -1.292 local terms energy: -278.078602 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -844.315763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.315763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.315763 (E_RNA) where: Base-Base interactions energy: -573.460 where: short stacking energy: -242.382 Base-Backbone interact. energy: -0.392 local terms energy: -270.464018 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -829.512763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.512763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.512763 (E_RNA) where: Base-Base interactions energy: -573.052 where: short stacking energy: -260.537 Base-Backbone interact. energy: -0.055 local terms energy: -256.406060 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -731.413606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.413606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.413606 (E_RNA) where: Base-Base interactions energy: -473.685 where: short stacking energy: -230.316 Base-Backbone interact. energy: -0.934 local terms energy: -256.794791 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -68.200 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -730.197568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.197568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.197568 (E_RNA) where: Base-Base interactions energy: -490.320 where: short stacking energy: -221.196 Base-Backbone interact. energy: -0.052 local terms energy: -239.826072 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -46.509 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -69.938 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: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -706.724603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.724603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.724603 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -209.066 Base-Backbone interact. energy: -0.705 local terms energy: -225.101608 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -55.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -633.050004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.050004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.050004 (E_RNA) where: Base-Base interactions energy: -408.802 where: short stacking energy: -202.262 Base-Backbone interact. energy: 1.893 local terms energy: -226.141752 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -33.558 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -437.888310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.888310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.888310 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -132.195 Base-Backbone interact. energy: -1.975 local terms energy: -173.659932 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -334.021836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.021836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.021836 (E_RNA) where: Base-Base interactions energy: -177.955 where: short stacking energy: -94.706 Base-Backbone interact. energy: 0.826 local terms energy: -156.892451 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -301.278334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.278334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.278334 (E_RNA) where: Base-Base interactions energy: -173.539 where: short stacking energy: -91.833 Base-Backbone interact. energy: -1.206 local terms energy: -126.532621 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -920.300372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.300372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.300372 (E_RNA) where: Base-Base interactions energy: -641.607 where: short stacking energy: -268.277 Base-Backbone interact. energy: -1.643 local terms energy: -277.050370 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -831.691410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.691410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.691410 (E_RNA) where: Base-Base interactions energy: -566.718 where: short stacking energy: -221.000 Base-Backbone interact. energy: -2.903 local terms energy: -262.070171 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -66.067 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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -832.667985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.667985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.667985 (E_RNA) where: Base-Base interactions energy: -583.199 where: short stacking energy: -258.435 Base-Backbone interact. energy: -0.476 local terms energy: -248.992800 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -79.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -727.635343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.635343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.635343 (E_RNA) where: Base-Base interactions energy: -477.677 where: short stacking energy: -216.037 Base-Backbone interact. energy: -0.433 local terms energy: -249.525906 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -766.514597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.514597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.514597 (E_RNA) where: Base-Base interactions energy: -531.861 where: short stacking energy: -219.958 Base-Backbone interact. energy: -0.454 local terms energy: -234.199632 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -672.906549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.906549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.906549 (E_RNA) where: Base-Base interactions energy: -448.815 where: short stacking energy: -217.750 Base-Backbone interact. energy: 1.361 local terms energy: -225.452633 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -62.472 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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -625.792926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.792926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.792926 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -171.261 Base-Backbone interact. energy: 0.292 local terms energy: -211.342494 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -53.259 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: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -456.233480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.233480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.233480 (E_RNA) where: Base-Base interactions energy: -297.239 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.766 local terms energy: -158.228557 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -15.251 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: 124 Temperature: 1.300000 Total energy: -340.842985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.842985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.842985 (E_RNA) where: Base-Base interactions energy: -179.789 where: short stacking energy: -105.585 Base-Backbone interact. energy: -0.162 local terms energy: -160.891954 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -300.645774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.645774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.645774 (E_RNA) where: Base-Base interactions energy: -135.001 where: short stacking energy: -72.016 Base-Backbone interact. energy: -0.477 local terms energy: -165.167276 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -931.693210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.693210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.693210 (E_RNA) where: Base-Base interactions energy: -643.725 where: short stacking energy: -268.121 Base-Backbone interact. energy: -1.333 local terms energy: -286.634654 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -73.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -809.928866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.928866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.928866 (E_RNA) where: Base-Base interactions energy: -548.923 where: short stacking energy: -241.022 Base-Backbone interact. energy: 0.043 local terms energy: -261.049042 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -829.871009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.871009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.871009 (E_RNA) where: Base-Base interactions energy: -563.247 where: short stacking energy: -248.113 Base-Backbone interact. energy: -0.888 local terms energy: -265.735232 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -70.588 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -732.269397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.269397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.269397 (E_RNA) where: Base-Base interactions energy: -484.303 where: short stacking energy: -240.426 Base-Backbone interact. energy: -1.263 local terms energy: -246.702749 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -760.447039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.447039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.447039 (E_RNA) where: Base-Base interactions energy: -517.991 where: short stacking energy: -212.120 Base-Backbone interact. energy: -1.355 local terms energy: -241.101330 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -72.251 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -677.306969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.306969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.306969 (E_RNA) where: Base-Base interactions energy: -451.388 where: short stacking energy: -205.232 Base-Backbone interact. energy: 1.194 local terms energy: -227.113299 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -567.440758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440758 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -159.331 Base-Backbone interact. energy: 0.216 local terms energy: -198.877481 where: bonds (distance) C4'-P energy: -49.299 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -375.177535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.177535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.177535 (E_RNA) where: Base-Base interactions energy: -199.421 where: short stacking energy: -121.842 Base-Backbone interact. energy: -1.432 local terms energy: -174.324102 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -441.864161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.864161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.864161 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.536 local terms energy: -174.909737 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -28.514 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: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -220.926421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.926421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.926421 (E_RNA) where: Base-Base interactions energy: -77.314 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.488 local terms energy: -143.124447 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: 6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -896.776527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.776527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.776527 (E_RNA) where: Base-Base interactions energy: -627.440 where: short stacking energy: -265.871 Base-Backbone interact. energy: 1.855 local terms energy: -271.190831 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -81.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -847.307779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.307779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.307779 (E_RNA) where: Base-Base interactions energy: -593.070 where: short stacking energy: -243.401 Base-Backbone interact. energy: -1.005 local terms energy: -253.232802 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -832.515733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.515733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.515733 (E_RNA) where: Base-Base interactions energy: -563.994 where: short stacking energy: -260.298 Base-Backbone interact. energy: -1.088 local terms energy: -267.434048 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -731.704290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.704290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.704290 (E_RNA) where: Base-Base interactions energy: -484.633 where: short stacking energy: -228.903 Base-Backbone interact. energy: -0.729 local terms energy: -246.341795 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -764.088216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.088216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.088216 (E_RNA) where: Base-Base interactions energy: -522.264 where: short stacking energy: -235.605 Base-Backbone interact. energy: 0.134 local terms energy: -241.957737 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -694.982313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.982313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.982313 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -200.890 Base-Backbone interact. energy: -1.872 local terms energy: -239.442631 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -597.779331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779331 (E_RNA) where: Base-Base interactions energy: -397.161 where: short stacking energy: -165.757 Base-Backbone interact. energy: -1.113 local terms energy: -199.505513 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -342.807015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.807015 (E_RNA) where: Base-Base interactions energy: -179.625 where: short stacking energy: -121.326 Base-Backbone interact. energy: 2.330 local terms energy: -165.512185 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -435.392847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.392847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.392847 (E_RNA) where: Base-Base interactions energy: -278.427 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.423 local terms energy: -156.542850 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -233.820685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.820685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.820685 (E_RNA) where: Base-Base interactions energy: -90.439 where: short stacking energy: -68.585 Base-Backbone interact. energy: 0.797 local terms energy: -144.178551 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -891.175949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.175949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.175949 (E_RNA) where: Base-Base interactions energy: -627.838 where: short stacking energy: -264.450 Base-Backbone interact. energy: -1.119 local terms energy: -262.219441 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -840.035816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.035816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.035816 (E_RNA) where: Base-Base interactions energy: -574.577 where: short stacking energy: -258.431 Base-Backbone interact. energy: -1.001 local terms energy: -264.457695 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -70.316 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -819.259257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.259257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.259257 (E_RNA) where: Base-Base interactions energy: -552.329 where: short stacking energy: -258.837 Base-Backbone interact. energy: -0.294 local terms energy: -266.636854 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -753.335283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.335283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.335283 (E_RNA) where: Base-Base interactions energy: -495.010 where: short stacking energy: -228.676 Base-Backbone interact. energy: -0.286 local terms energy: -258.039611 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -771.427517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.427517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.427517 (E_RNA) where: Base-Base interactions energy: -505.768 where: short stacking energy: -221.530 Base-Backbone interact. energy: -0.749 local terms energy: -264.911072 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -76.529 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -717.024692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.024692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.024692 (E_RNA) where: Base-Base interactions energy: -500.203 where: short stacking energy: -228.766 Base-Backbone interact. energy: 1.140 local terms energy: -217.962286 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -67.076 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -573.294026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294026 (E_RNA) where: Base-Base interactions energy: -369.260 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.904 local terms energy: -203.130765 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -451.571187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.571187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.571187 (E_RNA) where: Base-Base interactions energy: -286.606 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.482 local terms energy: -164.482819 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -341.112206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.112206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.112206 (E_RNA) where: Base-Base interactions energy: -180.946 where: short stacking energy: -107.575 Base-Backbone interact. energy: -0.468 local terms energy: -159.698206 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -232.997383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.997383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.997383 (E_RNA) where: Base-Base interactions energy: -67.639 where: short stacking energy: -66.332 Base-Backbone interact. energy: -1.062 local terms energy: -164.296310 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -28.850 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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -895.306366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.306366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.306366 (E_RNA) where: Base-Base interactions energy: -629.771 where: short stacking energy: -258.565 Base-Backbone interact. energy: -1.905 local terms energy: -263.629797 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -59.810 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -71.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -847.037629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.037629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.037629 (E_RNA) where: Base-Base interactions energy: -569.063 where: short stacking energy: -245.552 Base-Backbone interact. energy: -0.676 local terms energy: -277.298786 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -70.111 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -824.114348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.114348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.114348 (E_RNA) where: Base-Base interactions energy: -563.872 where: short stacking energy: -262.361 Base-Backbone interact. energy: -1.580 local terms energy: -258.661517 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -73.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -758.802852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.802852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.802852 (E_RNA) where: Base-Base interactions energy: -505.122 where: short stacking energy: -241.872 Base-Backbone interact. energy: 0.535 local terms energy: -254.215830 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -759.967249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.967249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.967249 (E_RNA) where: Base-Base interactions energy: -517.544 where: short stacking energy: -228.703 Base-Backbone interact. energy: -0.172 local terms energy: -242.250773 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -71.757 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -757.516758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.516758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.516758 (E_RNA) where: Base-Base interactions energy: -514.175 where: short stacking energy: -231.541 Base-Backbone interact. energy: -0.851 local terms energy: -242.490809 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -582.881570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.881570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881570 (E_RNA) where: Base-Base interactions energy: -370.176 where: short stacking energy: -175.197 Base-Backbone interact. energy: -1.494 local terms energy: -211.211412 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -475.910637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.910637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910637 (E_RNA) where: Base-Base interactions energy: -271.963 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.945 local terms energy: -203.002704 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -341.017465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017465 (E_RNA) where: Base-Base interactions energy: -183.182 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.481 local terms energy: -157.354303 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -217.953743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.953743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.953743 (E_RNA) where: Base-Base interactions energy: -73.313 where: short stacking energy: -55.363 Base-Backbone interact. energy: 0.445 local terms energy: -145.086067 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: 4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -901.422052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.422052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.422052 (E_RNA) where: Base-Base interactions energy: -628.402 where: short stacking energy: -253.580 Base-Backbone interact. energy: -0.822 local terms energy: -272.197190 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -840.276271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.276271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.276271 (E_RNA) where: Base-Base interactions energy: -585.439 where: short stacking energy: -231.913 Base-Backbone interact. energy: -3.646 local terms energy: -251.190795 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -843.623519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.623519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.623519 (E_RNA) where: Base-Base interactions energy: -556.767 where: short stacking energy: -253.682 Base-Backbone interact. energy: -1.782 local terms energy: -285.074524 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -43.616 tors. eta vs tors. theta energy: -79.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -752.501615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.501615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.501615 (E_RNA) where: Base-Base interactions energy: -513.174 where: short stacking energy: -218.726 Base-Backbone interact. energy: -1.791 local terms energy: -237.536391 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -710.706477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.706477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.706477 (E_RNA) where: Base-Base interactions energy: -462.373 where: short stacking energy: -217.453 Base-Backbone interact. energy: -0.864 local terms energy: -247.469756 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -755.138236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.138236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.138236 (E_RNA) where: Base-Base interactions energy: -503.388 where: short stacking energy: -207.136 Base-Backbone interact. energy: 0.158 local terms energy: -251.908620 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -68.150 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: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -577.824677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.824677 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -173.538 Base-Backbone interact. energy: -1.585 local terms energy: -202.709387 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -479.811307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.811307 (E_RNA) where: Base-Base interactions energy: -284.972 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.866 local terms energy: -195.705140 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -340.740136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.740136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.740136 (E_RNA) where: Base-Base interactions energy: -178.538 where: short stacking energy: -102.211 Base-Backbone interact. energy: -0.283 local terms energy: -161.919213 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -218.870786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870786 (E_RNA) where: Base-Base interactions energy: -69.107 where: short stacking energy: -64.778 Base-Backbone interact. energy: 2.748 local terms energy: -152.511515 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -891.399473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.399473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.399473 (E_RNA) where: Base-Base interactions energy: -611.887 where: short stacking energy: -258.110 Base-Backbone interact. energy: -1.353 local terms energy: -278.159560 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -847.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.152565 (E_RNA) where: Base-Base interactions energy: -592.884 where: short stacking energy: -248.306 Base-Backbone interact. energy: 2.101 local terms energy: -256.369353 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -39.575 tors. eta vs tors. theta energy: -71.142 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: 130 Temperature: 1.000000 Total energy: -843.321083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.321083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.321083 (E_RNA) where: Base-Base interactions energy: -574.498 where: short stacking energy: -260.471 Base-Backbone interact. energy: 0.303 local terms energy: -269.126291 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -738.959834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.959834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.959834 (E_RNA) where: Base-Base interactions energy: -514.081 where: short stacking energy: -227.871 Base-Backbone interact. energy: -1.706 local terms energy: -223.172999 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -713.118061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.118061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.118061 (E_RNA) where: Base-Base interactions energy: -477.182 where: short stacking energy: -234.605 Base-Backbone interact. energy: 3.344 local terms energy: -239.279722 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -67.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -747.618891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.618891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.618891 (E_RNA) where: Base-Base interactions energy: -498.030 where: short stacking energy: -217.846 Base-Backbone interact. energy: 1.006 local terms energy: -250.595254 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -73.032 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -600.783567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.783567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783567 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -185.612 Base-Backbone interact. energy: -1.180 local terms energy: -188.130325 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -481.530555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.530555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.530555 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.618 local terms energy: -175.141363 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -338.864873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.864873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.864873 (E_RNA) where: Base-Base interactions energy: -175.115 where: short stacking energy: -100.813 Base-Backbone interact. energy: 0.867 local terms energy: -164.616731 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -14.121 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -214.572826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.572826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.572826 (E_RNA) where: Base-Base interactions energy: -104.176 where: short stacking energy: -73.255 Base-Backbone interact. energy: 4.808 local terms energy: -115.204326 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: 8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -916.727778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.727778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.727778 (E_RNA) where: Base-Base interactions energy: -638.940 where: short stacking energy: -266.202 Base-Backbone interact. energy: -0.356 local terms energy: -277.431463 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -83.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -857.087934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.087934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.087934 (E_RNA) where: Base-Base interactions energy: -575.531 where: short stacking energy: -261.318 Base-Backbone interact. energy: -0.700 local terms energy: -280.857797 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -803.721237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.721237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.721237 (E_RNA) where: Base-Base interactions energy: -554.157 where: short stacking energy: -245.579 Base-Backbone interact. energy: -0.347 local terms energy: -249.216309 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -776.170145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.170145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.170145 (E_RNA) where: Base-Base interactions energy: -527.023 where: short stacking energy: -256.090 Base-Backbone interact. energy: 0.625 local terms energy: -249.772701 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -79.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -744.887269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.887269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.887269 (E_RNA) where: Base-Base interactions energy: -503.912 where: short stacking energy: -231.152 Base-Backbone interact. energy: -1.674 local terms energy: -239.301469 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -64.148 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -751.429012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.429012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.429012 (E_RNA) where: Base-Base interactions energy: -491.044 where: short stacking energy: -223.545 Base-Backbone interact. energy: -0.569 local terms energy: -259.816336 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -638.574242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.574242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.574242 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -198.689 Base-Backbone interact. energy: -0.991 local terms energy: -203.751681 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -535.169332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.169332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.169332 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.778 local terms energy: -196.121932 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -32.728 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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -322.623480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.623480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.623480 (E_RNA) where: Base-Base interactions energy: -166.929 where: short stacking energy: -93.189 Base-Backbone interact. energy: 0.565 local terms energy: -156.259241 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -216.475682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.475682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.475682 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -57.920 Base-Backbone interact. energy: -1.372 local terms energy: -141.393968 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: 12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -919.298309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.298309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.298309 (E_RNA) where: Base-Base interactions energy: -643.999 where: short stacking energy: -271.766 Base-Backbone interact. energy: -0.947 local terms energy: -274.351990 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -861.568271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.568271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.568271 (E_RNA) where: Base-Base interactions energy: -585.280 where: short stacking energy: -263.525 Base-Backbone interact. energy: 1.256 local terms energy: -277.543766 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -79.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -769.070085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.070085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.070085 (E_RNA) where: Base-Base interactions energy: -497.537 where: short stacking energy: -245.939 Base-Backbone interact. energy: -0.176 local terms energy: -271.357041 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -787.471684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.471684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.471684 (E_RNA) where: Base-Base interactions energy: -557.864 where: short stacking energy: -236.716 Base-Backbone interact. energy: -0.314 local terms energy: -229.293938 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -31.787 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -751.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.615537 (E_RNA) where: Base-Base interactions energy: -517.190 where: short stacking energy: -245.429 Base-Backbone interact. energy: 0.890 local terms energy: -235.316033 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -726.166095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.166095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.166095 (E_RNA) where: Base-Base interactions energy: -483.240 where: short stacking energy: -219.637 Base-Backbone interact. energy: 1.439 local terms energy: -244.364889 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -627.867671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.867671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.867671 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -187.661 Base-Backbone interact. energy: -0.560 local terms energy: -212.819289 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -465.875139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.875139 (E_RNA) where: Base-Base interactions energy: -294.526 where: short stacking energy: -129.457 Base-Backbone interact. energy: -1.874 local terms energy: -169.475221 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -16.205 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -349.113655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.113655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.113655 (E_RNA) where: Base-Base interactions energy: -182.544 where: short stacking energy: -95.394 Base-Backbone interact. energy: 3.625 local terms energy: -170.194721 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -201.745531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.745531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.745531 (E_RNA) where: Base-Base interactions energy: -63.145 where: short stacking energy: -56.199 Base-Backbone interact. energy: 0.662 local terms energy: -139.262788 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -934.007184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.007184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.007184 (E_RNA) where: Base-Base interactions energy: -643.630 where: short stacking energy: -286.429 Base-Backbone interact. energy: -0.615 local terms energy: -289.762432 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -87.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -854.206657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.206657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.206657 (E_RNA) where: Base-Base interactions energy: -583.696 where: short stacking energy: -270.580 Base-Backbone interact. energy: -0.581 local terms energy: -269.930039 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -83.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -786.902108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.902108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.902108 (E_RNA) where: Base-Base interactions energy: -519.316 where: short stacking energy: -263.004 Base-Backbone interact. energy: -1.408 local terms energy: -266.178096 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -55.115 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -85.198 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: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -784.605426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.605426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.605426 (E_RNA) where: Base-Base interactions energy: -533.365 where: short stacking energy: -220.955 Base-Backbone interact. energy: 0.563 local terms energy: -251.803848 where: bonds (distance) C4'-P energy: -55.630 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -54.224 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: 133 Temperature: 1.100000 Total energy: -756.676208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.676208 (E_RNA) where: Base-Base interactions energy: -525.228 where: short stacking energy: -245.961 Base-Backbone interact. energy: 2.398 local terms energy: -233.846504 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -734.012745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.012745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.012745 (E_RNA) where: Base-Base interactions energy: -488.320 where: short stacking energy: -206.506 Base-Backbone interact. energy: 0.069 local terms energy: -245.762215 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -628.499896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.499896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.499896 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -184.748 Base-Backbone interact. energy: -0.353 local terms energy: -201.312375 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -507.676140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.676140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676140 (E_RNA) where: Base-Base interactions energy: -315.394 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.686 local terms energy: -191.596259 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -353.259687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.259687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.259687 (E_RNA) where: Base-Base interactions energy: -178.100 where: short stacking energy: -78.804 Base-Backbone interact. energy: -2.417 local terms energy: -172.742691 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -210.573567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.573567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.573567 (E_RNA) where: Base-Base interactions energy: -85.143 where: short stacking energy: -79.027 Base-Backbone interact. energy: 2.841 local terms energy: -128.271787 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: 4.212 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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -904.832019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.832019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.832019 (E_RNA) where: Base-Base interactions energy: -628.458 where: short stacking energy: -270.967 Base-Backbone interact. energy: -1.081 local terms energy: -275.292726 where: bonds (distance) C4'-P energy: -59.475 bonds (distance) P-C4' energy: -54.805 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -74.536 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -854.544885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.544885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.544885 (E_RNA) where: Base-Base interactions energy: -581.820 where: short stacking energy: -269.090 Base-Backbone interact. energy: -0.078 local terms energy: -272.647770 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -801.732967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.732967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.732967 (E_RNA) where: Base-Base interactions energy: -539.200 where: short stacking energy: -276.251 Base-Backbone interact. energy: -0.777 local terms energy: -261.755580 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -79.426 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -779.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.429130 (E_RNA) where: Base-Base interactions energy: -523.695 where: short stacking energy: -222.543 Base-Backbone interact. energy: 0.823 local terms energy: -256.556655 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -740.264785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.264785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.264785 (E_RNA) where: Base-Base interactions energy: -495.503 where: short stacking energy: -212.847 Base-Backbone interact. energy: -1.976 local terms energy: -242.785950 where: bonds (distance) C4'-P energy: -52.325 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -57.488 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -742.629454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.629454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.629454 (E_RNA) where: Base-Base interactions energy: -509.150 where: short stacking energy: -224.898 Base-Backbone interact. energy: -0.331 local terms energy: -233.148294 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -544.592280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.592280 (E_RNA) where: Base-Base interactions energy: -329.788 where: short stacking energy: -147.578 Base-Backbone interact. energy: -0.279 local terms energy: -214.525622 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -35.346 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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -593.676649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676649 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -168.387 Base-Backbone interact. energy: 3.270 local terms energy: -194.534689 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -36.957 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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -339.409451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.409451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.409451 (E_RNA) where: Base-Base interactions energy: -178.804 where: short stacking energy: -94.803 Base-Backbone interact. energy: -1.138 local terms energy: -159.467545 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -8.054 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.670117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.670117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.670117 (E_RNA) where: Base-Base interactions energy: -48.470 where: short stacking energy: -46.323 Base-Backbone interact. energy: 0.975 local terms energy: -150.175121 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: 12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -905.657142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.657142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.657142 (E_RNA) where: Base-Base interactions energy: -629.229 where: short stacking energy: -251.672 Base-Backbone interact. energy: -0.887 local terms energy: -275.541667 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -852.235771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.235771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.235771 (E_RNA) where: Base-Base interactions energy: -576.033 where: short stacking energy: -262.221 Base-Backbone interact. energy: -0.345 local terms energy: -275.857958 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -76.025 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: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -772.937289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.937289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.937289 (E_RNA) where: Base-Base interactions energy: -516.159 where: short stacking energy: -243.026 Base-Backbone interact. energy: -1.266 local terms energy: -255.512174 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -51.557 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -77.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -767.645279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.645279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.645279 (E_RNA) where: Base-Base interactions energy: -511.496 where: short stacking energy: -245.285 Base-Backbone interact. energy: -1.272 local terms energy: -254.877699 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -54.190 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -758.632555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.632555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.632555 (E_RNA) where: Base-Base interactions energy: -540.985 where: short stacking energy: -233.151 Base-Backbone interact. energy: 0.836 local terms energy: -218.483487 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -62.732 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -722.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.610652 (E_RNA) where: Base-Base interactions energy: -478.842 where: short stacking energy: -229.655 Base-Backbone interact. energy: 0.205 local terms energy: -243.973055 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -70.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -526.143230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.143230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.143230 (E_RNA) where: Base-Base interactions energy: -314.916 where: short stacking energy: -164.033 Base-Backbone interact. energy: 1.807 local terms energy: -213.033544 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -597.992780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.992780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992780 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -158.386 Base-Backbone interact. energy: -1.127 local terms energy: -204.250385 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -36.355 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -333.611506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.611506 (E_RNA) where: Base-Base interactions energy: -174.772 where: short stacking energy: -91.703 Base-Backbone interact. energy: 1.198 local terms energy: -160.036999 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -8.503 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -211.927475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.927475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.927475 (E_RNA) where: Base-Base interactions energy: -70.878 where: short stacking energy: -64.269 Base-Backbone interact. energy: -1.242 local terms energy: -139.807301 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -901.768700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.768700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.768700 (E_RNA) where: Base-Base interactions energy: -625.017 where: short stacking energy: -269.094 Base-Backbone interact. energy: 0.305 local terms energy: -277.057052 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -77.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -842.315832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.315832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.315832 (E_RNA) where: Base-Base interactions energy: -571.863 where: short stacking energy: -259.705 Base-Backbone interact. energy: -0.227 local terms energy: -270.225184 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -81.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -773.138898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.138898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.138898 (E_RNA) where: Base-Base interactions energy: -497.749 where: short stacking energy: -246.724 Base-Backbone interact. energy: -0.673 local terms energy: -274.716735 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -43.913 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -757.622939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.622939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.622939 (E_RNA) where: Base-Base interactions energy: -508.603 where: short stacking energy: -217.503 Base-Backbone interact. energy: -0.494 local terms energy: -248.526268 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -66.750 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -765.820271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.820271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.820271 (E_RNA) where: Base-Base interactions energy: -527.444 where: short stacking energy: -224.167 Base-Backbone interact. energy: 1.586 local terms energy: -239.962873 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -721.006881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.006881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.006881 (E_RNA) where: Base-Base interactions energy: -471.064 where: short stacking energy: -214.947 Base-Backbone interact. energy: -0.212 local terms energy: -249.730289 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -50.694 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -559.934845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.934845 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -149.613 Base-Backbone interact. energy: -1.263 local terms energy: -188.897461 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -31.835 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -485.636432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.636432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.636432 (E_RNA) where: Base-Base interactions energy: -301.770 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.419 local terms energy: -183.447807 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -29.118 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -353.977479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.977479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.977479 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -119.829 Base-Backbone interact. energy: 1.734 local terms energy: -149.525965 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -219.488255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.488255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.488255 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -69.375 Base-Backbone interact. energy: -0.986 local terms energy: -143.116686 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: 5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -902.568952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.568952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.568952 (E_RNA) where: Base-Base interactions energy: -629.333 where: short stacking energy: -276.821 Base-Backbone interact. energy: -0.710 local terms energy: -272.525556 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -82.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -843.832953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.832953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.832953 (E_RNA) where: Base-Base interactions energy: -578.726 where: short stacking energy: -265.362 Base-Backbone interact. energy: -1.236 local terms energy: -263.870162 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -790.280646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.280646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.280646 (E_RNA) where: Base-Base interactions energy: -528.251 where: short stacking energy: -260.104 Base-Backbone interact. energy: -0.663 local terms energy: -261.367209 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -75.271 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -782.269848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.269848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.269848 (E_RNA) where: Base-Base interactions energy: -539.725 where: short stacking energy: -228.246 Base-Backbone interact. energy: -1.264 local terms energy: -241.280650 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -70.191 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -739.162818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.162818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.162818 (E_RNA) where: Base-Base interactions energy: -511.772 where: short stacking energy: -213.314 Base-Backbone interact. energy: 0.996 local terms energy: -228.386274 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -27.845 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -736.319087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.319087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.319087 (E_RNA) where: Base-Base interactions energy: -490.666 where: short stacking energy: -222.739 Base-Backbone interact. energy: 1.300 local terms energy: -246.953060 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -67.550 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: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -558.202713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202713 (E_RNA) where: Base-Base interactions energy: -344.801 where: short stacking energy: -166.307 Base-Backbone interact. energy: -1.830 local terms energy: -211.571697 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -505.446869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446869 (E_RNA) where: Base-Base interactions energy: -317.271 where: short stacking energy: -141.524 Base-Backbone interact. energy: 0.382 local terms energy: -188.557968 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -27.392 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -344.048689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.048689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.048689 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -100.900 Base-Backbone interact. energy: 0.482 local terms energy: -156.111236 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -211.601359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.601359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.601359 (E_RNA) where: Base-Base interactions energy: -64.641 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.010 local terms energy: -146.949881 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: 13.023 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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -908.345182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.345182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.345182 (E_RNA) where: Base-Base interactions energy: -623.621 where: short stacking energy: -269.429 Base-Backbone interact. energy: -1.591 local terms energy: -283.133434 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -77.724 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -842.907075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.907075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.907075 (E_RNA) where: Base-Base interactions energy: -586.197 where: short stacking energy: -258.136 Base-Backbone interact. energy: -0.019 local terms energy: -256.691626 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -74.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -801.147723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.147723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.147723 (E_RNA) where: Base-Base interactions energy: -565.103 where: short stacking energy: -226.895 Base-Backbone interact. energy: -1.430 local terms energy: -234.615491 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -792.502368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.502368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.502368 (E_RNA) where: Base-Base interactions energy: -536.686 where: short stacking energy: -247.526 Base-Backbone interact. energy: -1.237 local terms energy: -254.579784 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -75.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -763.518555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.518555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.518555 (E_RNA) where: Base-Base interactions energy: -537.952 where: short stacking energy: -237.304 Base-Backbone interact. energy: -0.257 local terms energy: -225.310016 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -722.008828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.008828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.008828 (E_RNA) where: Base-Base interactions energy: -498.748 where: short stacking energy: -213.375 Base-Backbone interact. energy: -0.910 local terms energy: -222.350790 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -589.542534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542534 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.663 local terms energy: -189.382931 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -522.066959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.066959 (E_RNA) where: Base-Base interactions energy: -314.227 where: short stacking energy: -145.661 Base-Backbone interact. energy: -1.170 local terms energy: -206.669664 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -334.261794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.261794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.261794 (E_RNA) where: Base-Base interactions energy: -175.866 where: short stacking energy: -105.587 Base-Backbone interact. energy: 0.503 local terms energy: -158.898543 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -19.403 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -234.532676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.532676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.532676 (E_RNA) where: Base-Base interactions energy: -94.824 where: short stacking energy: -57.235 Base-Backbone interact. energy: 0.026 local terms energy: -139.734425 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: 8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -912.915190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.915190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.915190 (E_RNA) where: Base-Base interactions energy: -635.524 where: short stacking energy: -284.819 Base-Backbone interact. energy: -0.442 local terms energy: -276.949045 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -80.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -860.140516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.140516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.140516 (E_RNA) where: Base-Base interactions energy: -593.656 where: short stacking energy: -281.199 Base-Backbone interact. energy: 0.220 local terms energy: -266.704225 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -78.977 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: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -786.162448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.162448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.162448 (E_RNA) where: Base-Base interactions energy: -542.143 where: short stacking energy: -220.297 Base-Backbone interact. energy: 0.782 local terms energy: -244.801475 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -755.268762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.268762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.268762 (E_RNA) where: Base-Base interactions energy: -523.403 where: short stacking energy: -237.332 Base-Backbone interact. energy: -1.330 local terms energy: -230.535516 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -773.703007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.703007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.703007 (E_RNA) where: Base-Base interactions energy: -532.447 where: short stacking energy: -229.610 Base-Backbone interact. energy: 1.970 local terms energy: -243.225557 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -734.535792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.535792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.535792 (E_RNA) where: Base-Base interactions energy: -506.221 where: short stacking energy: -221.592 Base-Backbone interact. energy: -0.137 local terms energy: -228.177690 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -618.914049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.914049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.914049 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -180.134 Base-Backbone interact. energy: -1.324 local terms energy: -215.864665 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -49.847 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -481.443119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.443119 (E_RNA) where: Base-Base interactions energy: -313.553 where: short stacking energy: -149.381 Base-Backbone interact. energy: 1.075 local terms energy: -168.964852 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -35.538 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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -349.754274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.754274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.754274 (E_RNA) where: Base-Base interactions energy: -179.912 where: short stacking energy: -97.583 Base-Backbone interact. energy: 0.547 local terms energy: -170.389294 where: bonds (distance) C4'-P energy: -33.908 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -15.283 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -245.279005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.279005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.279005 (E_RNA) where: Base-Base interactions energy: -92.755 where: short stacking energy: -50.220 Base-Backbone interact. energy: 0.907 local terms energy: -153.430531 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -932.886732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.886732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.886732 (E_RNA) where: Base-Base interactions energy: -645.147 where: short stacking energy: -288.677 Base-Backbone interact. energy: -0.365 local terms energy: -287.375604 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -847.737165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.737165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.737165 (E_RNA) where: Base-Base interactions energy: -572.357 where: short stacking energy: -263.222 Base-Backbone interact. energy: 0.016 local terms energy: -275.396785 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -79.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -807.511639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.511639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.511639 (E_RNA) where: Base-Base interactions energy: -556.594 where: short stacking energy: -233.104 Base-Backbone interact. energy: -2.510 local terms energy: -248.407421 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -748.275986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.275986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.275986 (E_RNA) where: Base-Base interactions energy: -500.965 where: short stacking energy: -230.751 Base-Backbone interact. energy: -0.637 local terms energy: -246.674051 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -58.738 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -742.831987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.831987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.831987 (E_RNA) where: Base-Base interactions energy: -498.554 where: short stacking energy: -223.245 Base-Backbone interact. energy: -0.017 local terms energy: -244.261488 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -724.972506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.972506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.972506 (E_RNA) where: Base-Base interactions energy: -469.765 where: short stacking energy: -234.456 Base-Backbone interact. energy: 0.204 local terms energy: -255.411781 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -65.872 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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -592.530155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530155 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -175.171 Base-Backbone interact. energy: 0.721 local terms energy: -193.776954 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -46.213 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -488.244178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.244178 (E_RNA) where: Base-Base interactions energy: -295.921 where: short stacking energy: -148.483 Base-Backbone interact. energy: -1.355 local terms energy: -190.968027 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -29.144 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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -363.659217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.659217 (E_RNA) where: Base-Base interactions energy: -189.230 where: short stacking energy: -102.709 Base-Backbone interact. energy: -1.145 local terms energy: -173.284370 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -37.142 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -22.013 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -248.325299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.325299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.325299 (E_RNA) where: Base-Base interactions energy: -103.196 where: short stacking energy: -65.894 Base-Backbone interact. energy: 1.822 local terms energy: -146.951710 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -921.819271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.819271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.819271 (E_RNA) where: Base-Base interactions energy: -642.360 where: short stacking energy: -282.804 Base-Backbone interact. energy: -0.882 local terms energy: -278.576505 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -54.483 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -78.878 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -843.848031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.848031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.848031 (E_RNA) where: Base-Base interactions energy: -562.602 where: short stacking energy: -258.308 Base-Backbone interact. energy: -0.639 local terms energy: -280.607657 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -75.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -821.141107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.141107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.141107 (E_RNA) where: Base-Base interactions energy: -568.656 where: short stacking energy: -241.361 Base-Backbone interact. energy: -0.524 local terms energy: -251.961782 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -65.829 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: 141 Temperature: 1.050000 Total energy: -747.606695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.606695 (E_RNA) where: Base-Base interactions energy: -493.657 where: short stacking energy: -220.118 Base-Backbone interact. energy: -0.700 local terms energy: -253.249201 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -742.276586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.276586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.276586 (E_RNA) where: Base-Base interactions energy: -495.969 where: short stacking energy: -221.007 Base-Backbone interact. energy: -0.001 local terms energy: -246.306369 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -709.409176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.409176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.409176 (E_RNA) where: Base-Base interactions energy: -483.273 where: short stacking energy: -233.821 Base-Backbone interact. energy: -0.031 local terms energy: -226.106095 where: bonds (distance) C4'-P energy: -47.509 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -32.009 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -592.369528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.369528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369528 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -171.201 Base-Backbone interact. energy: -1.222 local terms energy: -213.473519 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -529.226429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.226429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.226429 (E_RNA) where: Base-Base interactions energy: -339.335 where: short stacking energy: -168.858 Base-Backbone interact. energy: 0.970 local terms energy: -190.861267 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -319.482852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.482852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.482852 (E_RNA) where: Base-Base interactions energy: -172.331 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.594 local terms energy: -146.557484 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -224.816435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.816435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.816435 (E_RNA) where: Base-Base interactions energy: -79.360 where: short stacking energy: -58.180 Base-Backbone interact. energy: -0.338 local terms energy: -145.117831 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: 13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -845.597534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.597534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.597534 (E_RNA) where: Base-Base interactions energy: -589.355 where: short stacking energy: -252.125 Base-Backbone interact. energy: -1.069 local terms energy: -255.173834 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -55.027 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -72.302 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: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -910.517205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.517205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.517205 (E_RNA) where: Base-Base interactions energy: -635.423 where: short stacking energy: -285.777 Base-Backbone interact. energy: -1.102 local terms energy: -273.992652 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -820.658692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.658692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.658692 (E_RNA) where: Base-Base interactions energy: -565.658 where: short stacking energy: -250.621 Base-Backbone interact. energy: -1.052 local terms energy: -253.949495 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -70.927 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -724.075092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.075092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.075092 (E_RNA) where: Base-Base interactions energy: -479.565 where: short stacking energy: -231.269 Base-Backbone interact. energy: -0.604 local terms energy: -243.905596 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -741.005199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.005199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.005199 (E_RNA) where: Base-Base interactions energy: -503.744 where: short stacking energy: -198.751 Base-Backbone interact. energy: -0.677 local terms energy: -236.584935 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -59.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -723.431646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.431646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.431646 (E_RNA) where: Base-Base interactions energy: -501.200 where: short stacking energy: -239.549 Base-Backbone interact. energy: -1.472 local terms energy: -220.760373 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -609.004627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.004627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.004627 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -168.336 Base-Backbone interact. energy: -2.386 local terms energy: -192.945169 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -48.409 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -519.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.097322 (E_RNA) where: Base-Base interactions energy: -320.143 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.098 local terms energy: -198.856124 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -37.229 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -375.113903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.113903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.113903 (E_RNA) where: Base-Base interactions energy: -211.466 where: short stacking energy: -103.085 Base-Backbone interact. energy: 3.513 local terms energy: -167.161353 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -236.491784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.491784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.491784 (E_RNA) where: Base-Base interactions energy: -86.283 where: short stacking energy: -75.705 Base-Backbone interact. energy: 0.639 local terms energy: -150.847233 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -1.959 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: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -836.772639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.772639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.772639 (E_RNA) where: Base-Base interactions energy: -564.105 where: short stacking energy: -265.601 Base-Backbone interact. energy: -0.067 local terms energy: -272.601392 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -57.331 flat angles C4'-P-C4' energy: -60.529 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -73.887 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: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -897.124722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.124722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.124722 (E_RNA) where: Base-Base interactions energy: -618.214 where: short stacking energy: -263.556 Base-Backbone interact. energy: -0.554 local terms energy: -278.356930 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -77.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -786.169685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.169685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.169685 (E_RNA) where: Base-Base interactions energy: -542.076 where: short stacking energy: -233.885 Base-Backbone interact. energy: -1.096 local terms energy: -242.998359 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -781.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.177191 (E_RNA) where: Base-Base interactions energy: -535.810 where: short stacking energy: -235.463 Base-Backbone interact. energy: -1.387 local terms energy: -243.979993 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -62.765 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: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -737.665317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.665317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.665317 (E_RNA) where: Base-Base interactions energy: -510.045 where: short stacking energy: -222.558 Base-Backbone interact. energy: -0.434 local terms energy: -227.186237 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -694.450621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.450621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.450621 (E_RNA) where: Base-Base interactions energy: -465.400 where: short stacking energy: -202.847 Base-Backbone interact. energy: 1.650 local terms energy: -230.700883 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -616.977457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.977457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.977457 (E_RNA) where: Base-Base interactions energy: -444.937 where: short stacking energy: -167.974 Base-Backbone interact. energy: -1.765 local terms energy: -170.275585 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -20.525 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -519.938553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.938553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938553 (E_RNA) where: Base-Base interactions energy: -328.578 where: short stacking energy: -144.193 Base-Backbone interact. energy: 1.403 local terms energy: -192.763104 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -29.504 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -325.478083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.478083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.478083 (E_RNA) where: Base-Base interactions energy: -151.291 where: short stacking energy: -87.399 Base-Backbone interact. energy: -1.040 local terms energy: -173.146898 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -254.518576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.518576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.518576 (E_RNA) where: Base-Base interactions energy: -97.166 where: short stacking energy: -78.146 Base-Backbone interact. energy: -2.118 local terms energy: -155.235140 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -16.184 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: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -918.542490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.542490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.542490 (E_RNA) where: Base-Base interactions energy: -637.536 where: short stacking energy: -276.650 Base-Backbone interact. energy: -0.977 local terms energy: -280.029526 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -77.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -837.292596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.292596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.292596 (E_RNA) where: Base-Base interactions energy: -576.572 where: short stacking energy: -256.340 Base-Backbone interact. energy: -0.211 local terms energy: -260.509018 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -769.639124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.639124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.639124 (E_RNA) where: Base-Base interactions energy: -511.744 where: short stacking energy: -224.699 Base-Backbone interact. energy: -0.810 local terms energy: -257.084959 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -766.203880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.203880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.203880 (E_RNA) where: Base-Base interactions energy: -507.214 where: short stacking energy: -220.109 Base-Backbone interact. energy: -1.091 local terms energy: -257.899204 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -63.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -689.582378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.582378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.582378 (E_RNA) where: Base-Base interactions energy: -463.356 where: short stacking energy: -216.783 Base-Backbone interact. energy: -0.108 local terms energy: -226.118402 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -691.166325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.166325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.166325 (E_RNA) where: Base-Base interactions energy: -460.402 where: short stacking energy: -224.711 Base-Backbone interact. energy: -0.378 local terms energy: -230.386095 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -62.630 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -633.757911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.757911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.757911 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -173.425 Base-Backbone interact. energy: 0.137 local terms energy: -210.271102 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -511.848592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848592 (E_RNA) where: Base-Base interactions energy: -316.386 where: short stacking energy: -153.326 Base-Backbone interact. energy: 0.329 local terms energy: -195.791472 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -326.698523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.698523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.698523 (E_RNA) where: Base-Base interactions energy: -160.108 where: short stacking energy: -91.761 Base-Backbone interact. energy: -1.244 local terms energy: -165.346785 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -14.832 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -216.706270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.706270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.706270 (E_RNA) where: Base-Base interactions energy: -71.273 where: short stacking energy: -71.041 Base-Backbone interact. energy: 0.983 local terms energy: -146.415904 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -908.341832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.341832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.341832 (E_RNA) where: Base-Base interactions energy: -625.613 where: short stacking energy: -265.425 Base-Backbone interact. energy: 0.582 local terms energy: -283.311504 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -834.825037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.825037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.825037 (E_RNA) where: Base-Base interactions energy: -580.547 where: short stacking energy: -249.497 Base-Backbone interact. energy: -0.431 local terms energy: -253.847696 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -66.231 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -768.688201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.688201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.688201 (E_RNA) where: Base-Base interactions energy: -537.072 where: short stacking energy: -228.652 Base-Backbone interact. energy: -0.865 local terms energy: -230.751605 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -795.783703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.783703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.783703 (E_RNA) where: Base-Base interactions energy: -540.339 where: short stacking energy: -235.000 Base-Backbone interact. energy: -0.249 local terms energy: -255.195970 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -70.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -753.554826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.554826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.554826 (E_RNA) where: Base-Base interactions energy: -508.372 where: short stacking energy: -236.428 Base-Backbone interact. energy: -0.305 local terms energy: -244.878250 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -74.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -654.501251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.501251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.501251 (E_RNA) where: Base-Base interactions energy: -459.906 where: short stacking energy: -184.061 Base-Backbone interact. energy: -0.293 local terms energy: -194.302143 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -598.767292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.767292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.767292 (E_RNA) where: Base-Base interactions energy: -384.130 where: short stacking energy: -175.804 Base-Backbone interact. energy: -0.484 local terms energy: -214.153945 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -505.607068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.607068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.607068 (E_RNA) where: Base-Base interactions energy: -320.280 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.768 local terms energy: -184.559503 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -320.056819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.056819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.056819 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -98.528 Base-Backbone interact. energy: -0.628 local terms energy: -152.798102 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -217.643573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.643573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.643573 (E_RNA) where: Base-Base interactions energy: -79.493 where: short stacking energy: -71.344 Base-Backbone interact. energy: 0.085 local terms energy: -138.235199 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: 5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -903.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.487621 (E_RNA) where: Base-Base interactions energy: -638.313 where: short stacking energy: -277.342 Base-Backbone interact. energy: -0.845 local terms energy: -264.329888 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -75.936 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -852.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.530050 (E_RNA) where: Base-Base interactions energy: -589.634 where: short stacking energy: -256.717 Base-Backbone interact. energy: 1.277 local terms energy: -264.173523 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -773.093097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.093097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.093097 (E_RNA) where: Base-Base interactions energy: -538.874 where: short stacking energy: -227.914 Base-Backbone interact. energy: 0.658 local terms energy: -234.877362 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -58.418 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -58.049 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -748.687933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.687933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.687933 (E_RNA) where: Base-Base interactions energy: -512.157 where: short stacking energy: -214.633 Base-Backbone interact. energy: 0.178 local terms energy: -236.709564 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -32.959 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -705.655794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.655794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.655794 (E_RNA) where: Base-Base interactions energy: -471.009 where: short stacking energy: -200.523 Base-Backbone interact. energy: 2.232 local terms energy: -236.879183 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -684.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.473781 (E_RNA) where: Base-Base interactions energy: -488.540 where: short stacking energy: -191.314 Base-Backbone interact. energy: -0.673 local terms energy: -195.261024 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -40.055 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -525.361627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.361627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361627 (E_RNA) where: Base-Base interactions energy: -336.427 where: short stacking energy: -165.112 Base-Backbone interact. energy: -1.418 local terms energy: -187.515991 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -38.893 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -498.550736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.550736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550736 (E_RNA) where: Base-Base interactions energy: -315.073 where: short stacking energy: -153.059 Base-Backbone interact. energy: 2.226 local terms energy: -185.704224 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -28.335 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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -331.283438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.283438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.283438 (E_RNA) where: Base-Base interactions energy: -175.136 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.406 local terms energy: -155.742094 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -216.336818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.336818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.336818 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -57.709 Base-Backbone interact. energy: -0.645 local terms energy: -148.378064 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: 1.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -899.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.621125 (E_RNA) where: Base-Base interactions energy: -630.753 where: short stacking energy: -272.700 Base-Backbone interact. energy: 1.017 local terms energy: -269.884747 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -80.729 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -857.633256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.633256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.633256 (E_RNA) where: Base-Base interactions energy: -594.988 where: short stacking energy: -266.003 Base-Backbone interact. energy: -0.064 local terms energy: -262.581685 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -80.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -783.102638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.102638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.102638 (E_RNA) where: Base-Base interactions energy: -542.532 where: short stacking energy: -225.663 Base-Backbone interact. energy: -0.721 local terms energy: -239.849685 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -57.115 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -786.882999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.882999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.882999 (E_RNA) where: Base-Base interactions energy: -548.008 where: short stacking energy: -257.903 Base-Backbone interact. energy: -0.448 local terms energy: -238.427312 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -718.068313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.068313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.068313 (E_RNA) where: Base-Base interactions energy: -485.468 where: short stacking energy: -232.268 Base-Backbone interact. energy: 0.013 local terms energy: -232.612933 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -679.535075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.535075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.535075 (E_RNA) where: Base-Base interactions energy: -460.709 where: short stacking energy: -193.549 Base-Backbone interact. energy: 0.038 local terms energy: -218.864820 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -531.272514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.272514 (E_RNA) where: Base-Base interactions energy: -344.124 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.950 local terms energy: -186.198464 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -480.990802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.990802 (E_RNA) where: Base-Base interactions energy: -296.511 where: short stacking energy: -153.647 Base-Backbone interact. energy: -1.354 local terms energy: -183.125991 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -318.246054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.246054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.246054 (E_RNA) where: Base-Base interactions energy: -181.006 where: short stacking energy: -78.494 Base-Backbone interact. energy: 3.159 local terms energy: -140.398338 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -219.308922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.308922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.308922 (E_RNA) where: Base-Base interactions energy: -74.757 where: short stacking energy: -69.402 Base-Backbone interact. energy: 1.016 local terms energy: -145.567600 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -37.228 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -900.553290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.553290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.553290 (E_RNA) where: Base-Base interactions energy: -634.009 where: short stacking energy: -285.067 Base-Backbone interact. energy: -0.445 local terms energy: -266.098352 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -851.034589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.034589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.034589 (E_RNA) where: Base-Base interactions energy: -575.689 where: short stacking energy: -245.601 Base-Backbone interact. energy: -0.296 local terms energy: -275.049723 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -813.945017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.945017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.945017 (E_RNA) where: Base-Base interactions energy: -561.121 where: short stacking energy: -226.644 Base-Backbone interact. energy: -1.284 local terms energy: -251.540440 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -780.741431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.741431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.741431 (E_RNA) where: Base-Base interactions energy: -513.124 where: short stacking energy: -230.178 Base-Backbone interact. energy: -0.344 local terms energy: -267.272836 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -729.964780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.964780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.964780 (E_RNA) where: Base-Base interactions energy: -514.545 where: short stacking energy: -221.224 Base-Backbone interact. energy: 1.445 local terms energy: -216.865124 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -701.906331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.906331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.906331 (E_RNA) where: Base-Base interactions energy: -469.246 where: short stacking energy: -210.563 Base-Backbone interact. energy: -0.804 local terms energy: -231.856373 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -525.111416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.111416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.111416 (E_RNA) where: Base-Base interactions energy: -331.527 where: short stacking energy: -153.310 Base-Backbone interact. energy: -1.752 local terms energy: -191.833003 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -30.998 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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -511.027021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027021 (E_RNA) where: Base-Base interactions energy: -316.529 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.976 local terms energy: -193.522257 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -348.828988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.828988 (E_RNA) where: Base-Base interactions energy: -170.395 where: short stacking energy: -103.289 Base-Backbone interact. energy: -0.578 local terms energy: -177.855763 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -226.723563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.723563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.723563 (E_RNA) where: Base-Base interactions energy: -93.028 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.687 local terms energy: -133.008178 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: 11.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -902.610762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.610762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.610762 (E_RNA) where: Base-Base interactions energy: -625.391 where: short stacking energy: -280.926 Base-Backbone interact. energy: -1.011 local terms energy: -276.208179 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -81.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -815.989611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.989611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.989611 (E_RNA) where: Base-Base interactions energy: -564.958 where: short stacking energy: -225.804 Base-Backbone interact. energy: -0.596 local terms energy: -250.435615 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -60.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -832.452202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.452202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.452202 (E_RNA) where: Base-Base interactions energy: -570.575 where: short stacking energy: -250.573 Base-Backbone interact. energy: -0.262 local terms energy: -261.615692 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -79.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -764.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.330567 (E_RNA) where: Base-Base interactions energy: -515.698 where: short stacking energy: -246.504 Base-Backbone interact. energy: 2.341 local terms energy: -250.973135 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -67.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -715.633995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.633995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.633995 (E_RNA) where: Base-Base interactions energy: -489.413 where: short stacking energy: -208.016 Base-Backbone interact. energy: -1.589 local terms energy: -224.632169 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -687.016548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.016548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.016548 (E_RNA) where: Base-Base interactions energy: -453.150 where: short stacking energy: -212.052 Base-Backbone interact. energy: -0.232 local terms energy: -233.635064 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -36.326 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -537.131152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.131152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131152 (E_RNA) where: Base-Base interactions energy: -316.106 where: short stacking energy: -147.432 Base-Backbone interact. energy: -0.237 local terms energy: -220.788169 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -555.330930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.330930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.330930 (E_RNA) where: Base-Base interactions energy: -355.174 where: short stacking energy: -168.773 Base-Backbone interact. energy: -1.477 local terms energy: -198.679620 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -29.454 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -300.023120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.023120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.023120 (E_RNA) where: Base-Base interactions energy: -156.457 where: short stacking energy: -86.601 Base-Backbone interact. energy: 3.967 local terms energy: -147.533676 where: bonds (distance) C4'-P energy: -38.971 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -10.001 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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -226.441860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.441860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.441860 (E_RNA) where: Base-Base interactions energy: -93.413 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.698 local terms energy: -132.330968 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: 6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -909.933829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.933829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.933829 (E_RNA) where: Base-Base interactions energy: -622.375 where: short stacking energy: -279.566 Base-Backbone interact. energy: -0.604 local terms energy: -286.954579 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -817.883440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.883440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.883440 (E_RNA) where: Base-Base interactions energy: -570.577 where: short stacking energy: -216.700 Base-Backbone interact. energy: -3.242 local terms energy: -244.063812 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -835.219497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.219497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.219497 (E_RNA) where: Base-Base interactions energy: -567.923 where: short stacking energy: -257.861 Base-Backbone interact. energy: -0.750 local terms energy: -266.546744 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -77.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -755.538048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.538048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538048 (E_RNA) where: Base-Base interactions energy: -509.658 where: short stacking energy: -225.507 Base-Backbone interact. energy: -1.013 local terms energy: -244.866587 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -704.723095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.723095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.723095 (E_RNA) where: Base-Base interactions energy: -494.261 where: short stacking energy: -215.660 Base-Backbone interact. energy: -0.694 local terms energy: -209.768614 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -658.884863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.884863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.884863 (E_RNA) where: Base-Base interactions energy: -447.729 where: short stacking energy: -209.770 Base-Backbone interact. energy: -0.709 local terms energy: -210.446492 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -523.668196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.668196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668196 (E_RNA) where: Base-Base interactions energy: -322.447 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.370 local terms energy: -200.851331 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.445 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -537.630812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.630812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630812 (E_RNA) where: Base-Base interactions energy: -323.290 where: short stacking energy: -143.471 Base-Backbone interact. energy: 1.402 local terms energy: -215.743151 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -42.769 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -324.127609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.127609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.127609 (E_RNA) where: Base-Base interactions energy: -165.781 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.621 local terms energy: -157.725945 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -26.865 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -268.854207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.854207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.854207 (E_RNA) where: Base-Base interactions energy: -132.143 where: short stacking energy: -74.682 Base-Backbone interact. energy: 1.009 local terms energy: -137.719638 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: 2.158 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -908.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.834428 (E_RNA) where: Base-Base interactions energy: -621.087 where: short stacking energy: -262.265 Base-Backbone interact. energy: -0.329 local terms energy: -287.418099 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -59.338 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -76.066 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -806.121042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.121042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.121042 (E_RNA) where: Base-Base interactions energy: -549.646 where: short stacking energy: -224.511 Base-Backbone interact. energy: -1.708 local terms energy: -254.767020 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -817.418853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.418853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.418853 (E_RNA) where: Base-Base interactions energy: -554.090 where: short stacking energy: -243.030 Base-Backbone interact. energy: -0.339 local terms energy: -262.989818 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -70.052 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: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -762.233650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.233650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.233650 (E_RNA) where: Base-Base interactions energy: -519.104 where: short stacking energy: -234.232 Base-Backbone interact. energy: -0.296 local terms energy: -242.833960 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -66.153 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -712.094905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.094905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.094905 (E_RNA) where: Base-Base interactions energy: -484.798 where: short stacking energy: -212.128 Base-Backbone interact. energy: 0.014 local terms energy: -227.310571 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -655.344033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.344033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.344033 (E_RNA) where: Base-Base interactions energy: -444.539 where: short stacking energy: -203.101 Base-Backbone interact. energy: -0.581 local terms energy: -210.224793 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -57.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -524.832070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.832070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832070 (E_RNA) where: Base-Base interactions energy: -330.596 where: short stacking energy: -155.578 Base-Backbone interact. energy: 0.294 local terms energy: -194.530963 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -36.012 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -525.141751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.141751 (E_RNA) where: Base-Base interactions energy: -330.054 where: short stacking energy: -155.909 Base-Backbone interact. energy: 0.020 local terms energy: -195.107645 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -39.953 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -371.558765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558765 (E_RNA) where: Base-Base interactions energy: -200.107 where: short stacking energy: -111.898 Base-Backbone interact. energy: -1.681 local terms energy: -169.770138 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -14.371 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: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -207.239307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.239307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.239307 (E_RNA) where: Base-Base interactions energy: -74.668 where: short stacking energy: -63.991 Base-Backbone interact. energy: 1.306 local terms energy: -133.876399 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: 12.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -916.054727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.054727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.054727 (E_RNA) where: Base-Base interactions energy: -631.018 where: short stacking energy: -266.564 Base-Backbone interact. energy: -0.604 local terms energy: -284.433363 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -80.724 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -808.394288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.394288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.394288 (E_RNA) where: Base-Base interactions energy: -553.330 where: short stacking energy: -250.984 Base-Backbone interact. energy: -1.173 local terms energy: -253.891470 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -75.010 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: 152 Temperature: 1.000000 Total energy: -811.956537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.956537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.956537 (E_RNA) where: Base-Base interactions energy: -564.510 where: short stacking energy: -255.120 Base-Backbone interact. energy: -1.067 local terms energy: -246.379061 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -755.671529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.671529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.671529 (E_RNA) where: Base-Base interactions energy: -532.389 where: short stacking energy: -225.259 Base-Backbone interact. energy: -0.478 local terms energy: -222.804030 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -670.165870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.165870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.165870 (E_RNA) where: Base-Base interactions energy: -449.710 where: short stacking energy: -209.665 Base-Backbone interact. energy: -0.574 local terms energy: -219.881529 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -705.588914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.588914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.588914 (E_RNA) where: Base-Base interactions energy: -471.254 where: short stacking energy: -202.293 Base-Backbone interact. energy: -0.496 local terms energy: -233.838684 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -41.702 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -536.012890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.012890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.012890 (E_RNA) where: Base-Base interactions energy: -332.975 where: short stacking energy: -168.065 Base-Backbone interact. energy: 0.311 local terms energy: -203.348085 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -512.496157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496157 (E_RNA) where: Base-Base interactions energy: -324.767 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.463 local terms energy: -187.265907 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -343.283935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.283935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.283935 (E_RNA) where: Base-Base interactions energy: -181.352 where: short stacking energy: -102.992 Base-Backbone interact. energy: 0.002 local terms energy: -161.934200 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -15.588 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: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -218.348077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.348077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.348077 (E_RNA) where: Base-Base interactions energy: -79.680 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.455 local terms energy: -138.212937 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: 4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -909.399519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.399519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.399519 (E_RNA) where: Base-Base interactions energy: -632.874 where: short stacking energy: -277.346 Base-Backbone interact. energy: -1.276 local terms energy: -275.249695 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -77.255 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -837.631015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.631015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.631015 (E_RNA) where: Base-Base interactions energy: -560.615 where: short stacking energy: -241.260 Base-Backbone interact. energy: 1.629 local terms energy: -278.645438 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -58.286 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -788.809694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.809694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.809694 (E_RNA) where: Base-Base interactions energy: -548.675 where: short stacking energy: -240.358 Base-Backbone interact. energy: -1.579 local terms energy: -238.556029 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -67.315 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -776.610128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.610128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.610128 (E_RNA) where: Base-Base interactions energy: -532.783 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.942 local terms energy: -242.885220 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -643.714059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.714059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.714059 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -190.806 Base-Backbone interact. energy: -1.352 local terms energy: -236.388112 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -660.810140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.810140 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -194.917 Base-Backbone interact. energy: -0.870 local terms energy: -224.212190 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -44.095 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: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -548.967252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967252 (E_RNA) where: Base-Base interactions energy: -332.182 where: short stacking energy: -176.191 Base-Backbone interact. energy: 1.755 local terms energy: -218.540049 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -45.170 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -496.982092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.982092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.982092 (E_RNA) where: Base-Base interactions energy: -324.917 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.741 local terms energy: -171.324076 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.768 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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -338.698100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.698100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.698100 (E_RNA) where: Base-Base interactions energy: -184.587 where: short stacking energy: -114.687 Base-Backbone interact. energy: -1.484 local terms energy: -152.626969 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -226.104040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.104040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.104040 (E_RNA) where: Base-Base interactions energy: -88.700 where: short stacking energy: -83.743 Base-Backbone interact. energy: -1.208 local terms energy: -136.195764 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -859.854375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.854375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.854375 (E_RNA) where: Base-Base interactions energy: -571.750 where: short stacking energy: -247.634 Base-Backbone interact. energy: -0.679 local terms energy: -287.425547 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -76.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -888.781274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.781274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.781274 (E_RNA) where: Base-Base interactions energy: -620.733 where: short stacking energy: -263.218 Base-Backbone interact. energy: -1.806 local terms energy: -266.242683 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -75.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -798.940144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.940144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.940144 (E_RNA) where: Base-Base interactions energy: -545.588 where: short stacking energy: -248.674 Base-Backbone interact. energy: -0.790 local terms energy: -252.561906 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -764.082233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.082233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.082233 (E_RNA) where: Base-Base interactions energy: -538.435 where: short stacking energy: -223.376 Base-Backbone interact. energy: 0.205 local terms energy: -225.851893 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -56.908 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -682.400231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.400231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.400231 (E_RNA) where: Base-Base interactions energy: -452.075 where: short stacking energy: -209.469 Base-Backbone interact. energy: -0.822 local terms energy: -229.503175 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -56.935 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -706.010597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.010597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.010597 (E_RNA) where: Base-Base interactions energy: -471.166 where: short stacking energy: -184.812 Base-Backbone interact. energy: 2.010 local terms energy: -236.854754 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -53.668 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -49.238 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -541.540022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.540022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540022 (E_RNA) where: Base-Base interactions energy: -348.131 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.148 local terms energy: -193.261424 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -472.396043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.396043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.396043 (E_RNA) where: Base-Base interactions energy: -285.471 where: short stacking energy: -135.743 Base-Backbone interact. energy: 1.833 local terms energy: -188.758125 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -334.471694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.471694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.471694 (E_RNA) where: Base-Base interactions energy: -173.338 where: short stacking energy: -96.144 Base-Backbone interact. energy: 2.843 local terms energy: -163.976831 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -11.008 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -242.373028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.373028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.373028 (E_RNA) where: Base-Base interactions energy: -81.016 where: short stacking energy: -69.331 Base-Backbone interact. energy: 0.346 local terms energy: -161.703104 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -8.011 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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -846.368193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.368193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.368193 (E_RNA) where: Base-Base interactions energy: -587.286 where: short stacking energy: -253.348 Base-Backbone interact. energy: 0.633 local terms energy: -259.715082 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -75.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -878.230609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.230609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.230609 (E_RNA) where: Base-Base interactions energy: -615.657 where: short stacking energy: -263.734 Base-Backbone interact. energy: -1.655 local terms energy: -260.917996 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -74.361 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -800.055824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.055824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.055824 (E_RNA) where: Base-Base interactions energy: -532.862 where: short stacking energy: -240.848 Base-Backbone interact. energy: -0.404 local terms energy: -266.789464 where: bonds (distance) C4'-P energy: -59.083 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -60.915 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -68.515 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -757.766381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.766381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.766381 (E_RNA) where: Base-Base interactions energy: -534.300 where: short stacking energy: -220.704 Base-Backbone interact. energy: -1.428 local terms energy: -222.038168 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -673.902490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.902490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.902490 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -195.909 Base-Backbone interact. energy: -0.108 local terms energy: -239.759094 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -719.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.044691 (E_RNA) where: Base-Base interactions energy: -489.835 where: short stacking energy: -207.224 Base-Backbone interact. energy: -0.307 local terms energy: -228.902696 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -530.427515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.427515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427515 (E_RNA) where: Base-Base interactions energy: -331.240 where: short stacking energy: -163.663 Base-Backbone interact. energy: -2.186 local terms energy: -197.000624 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -27.723 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: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -524.397970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.397970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397970 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.278 local terms energy: -211.207162 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -337.327619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.327619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.327619 (E_RNA) where: Base-Base interactions energy: -188.960 where: short stacking energy: -115.431 Base-Backbone interact. energy: -1.372 local terms energy: -146.995218 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -218.098835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.098835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.098835 (E_RNA) where: Base-Base interactions energy: -77.807 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.966 local terms energy: -139.325638 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: 6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -870.406260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.406260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.406260 (E_RNA) where: Base-Base interactions energy: -586.900 where: short stacking energy: -263.661 Base-Backbone interact. energy: -0.848 local terms energy: -282.658090 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -60.631 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -79.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -871.016068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.016068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.016068 (E_RNA) where: Base-Base interactions energy: -602.288 where: short stacking energy: -260.838 Base-Backbone interact. energy: -0.936 local terms energy: -267.792526 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -788.509475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.509475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.509475 (E_RNA) where: Base-Base interactions energy: -538.366 where: short stacking energy: -239.489 Base-Backbone interact. energy: 0.541 local terms energy: -250.684352 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -76.367 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: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -761.177874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.177874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.177874 (E_RNA) where: Base-Base interactions energy: -527.485 where: short stacking energy: -214.300 Base-Backbone interact. energy: -1.791 local terms energy: -231.901855 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -667.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.500204 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -205.609 Base-Backbone interact. energy: -1.350 local terms energy: -246.177041 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -54.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -721.977928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.977928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.977928 (E_RNA) where: Base-Base interactions energy: -495.699 where: short stacking energy: -199.736 Base-Backbone interact. energy: -0.096 local terms energy: -226.182195 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -50.810 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: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -533.524282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.524282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524282 (E_RNA) where: Base-Base interactions energy: -333.885 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.272 local terms energy: -199.368115 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -470.244724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.244724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244724 (E_RNA) where: Base-Base interactions energy: -306.991 where: short stacking energy: -145.036 Base-Backbone interact. energy: -1.582 local terms energy: -161.671605 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -21.784 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: 156 Temperature: 1.300000 Total energy: -308.716289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.716289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.716289 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -89.262 Base-Backbone interact. energy: -0.451 local terms energy: -164.603041 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -221.041536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.041536 (E_RNA) where: Base-Base interactions energy: -75.292 where: short stacking energy: -62.098 Base-Backbone interact. energy: -1.150 local terms energy: -144.599617 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: 1.974 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -863.150155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.150155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.150155 (E_RNA) where: Base-Base interactions energy: -588.252 where: short stacking energy: -269.222 Base-Backbone interact. energy: 0.452 local terms energy: -275.349427 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -83.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -886.040703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.040703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.040703 (E_RNA) where: Base-Base interactions energy: -620.558 where: short stacking energy: -270.492 Base-Backbone interact. energy: 0.400 local terms energy: -265.882321 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -796.733259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.733259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.733259 (E_RNA) where: Base-Base interactions energy: -549.911 where: short stacking energy: -251.465 Base-Backbone interact. energy: 1.247 local terms energy: -248.068965 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -76.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -779.139349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.139349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.139349 (E_RNA) where: Base-Base interactions energy: -540.822 where: short stacking energy: -224.957 Base-Backbone interact. energy: 2.039 local terms energy: -240.356438 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -648.275116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.275116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.275116 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -207.698 Base-Backbone interact. energy: -0.836 local terms energy: -212.957265 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -61.304 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -669.902434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.902434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.902434 (E_RNA) where: Base-Base interactions energy: -453.030 where: short stacking energy: -188.235 Base-Backbone interact. energy: -0.368 local terms energy: -216.505051 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -563.971587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.971587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.971587 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -183.336 Base-Backbone interact. energy: -1.862 local terms energy: -203.213140 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -42.459 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -432.871446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.871446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.871446 (E_RNA) where: Base-Base interactions energy: -273.703 where: short stacking energy: -143.144 Base-Backbone interact. energy: -0.254 local terms energy: -158.915008 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -331.231801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231801 (E_RNA) where: Base-Base interactions energy: -160.696 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.844 local terms energy: -169.692631 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -8.152 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -218.757915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.757915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757915 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -42.096 Base-Backbone interact. energy: -1.376 local terms energy: -149.008636 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: 2.419 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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -907.772294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.772294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.772294 (E_RNA) where: Base-Base interactions energy: -638.087 where: short stacking energy: -272.513 Base-Backbone interact. energy: -1.943 local terms energy: -267.741832 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -828.326737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.326737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.326737 (E_RNA) where: Base-Base interactions energy: -551.633 where: short stacking energy: -255.072 Base-Backbone interact. energy: -0.894 local terms energy: -275.799668 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -76.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -792.299805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.299805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.299805 (E_RNA) where: Base-Base interactions energy: -544.866 where: short stacking energy: -253.618 Base-Backbone interact. energy: -1.001 local terms energy: -246.433008 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -66.039 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -730.329897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.329897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.329897 (E_RNA) where: Base-Base interactions energy: -508.414 where: short stacking energy: -216.641 Base-Backbone interact. energy: -1.960 local terms energy: -219.956381 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -707.356947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.356947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.356947 (E_RNA) where: Base-Base interactions energy: -492.910 where: short stacking energy: -216.414 Base-Backbone interact. energy: 2.394 local terms energy: -216.840747 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -57.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -669.459573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.459573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.459573 (E_RNA) where: Base-Base interactions energy: -441.724 where: short stacking energy: -198.126 Base-Backbone interact. energy: -0.269 local terms energy: -227.466090 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -523.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039278 (E_RNA) where: Base-Base interactions energy: -322.119 where: short stacking energy: -158.878 Base-Backbone interact. energy: 0.614 local terms energy: -201.534786 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -566.327063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327063 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.681 local terms energy: -196.053388 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -328.801153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.801153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.801153 (E_RNA) where: Base-Base interactions energy: -159.054 where: short stacking energy: -99.856 Base-Backbone interact. energy: -1.349 local terms energy: -168.398128 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -210.667036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.667036 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -57.716 Base-Backbone interact. energy: -0.623 local terms energy: -147.622366 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: 2.275 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -904.885586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.885586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.885586 (E_RNA) where: Base-Base interactions energy: -625.839 where: short stacking energy: -266.181 Base-Backbone interact. energy: -2.632 local terms energy: -276.415123 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -831.199619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.199619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.199619 (E_RNA) where: Base-Base interactions energy: -562.650 where: short stacking energy: -258.103 Base-Backbone interact. energy: -0.852 local terms energy: -267.696805 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -71.140 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -790.354150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.354150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.354150 (E_RNA) where: Base-Base interactions energy: -546.535 where: short stacking energy: -246.186 Base-Backbone interact. energy: 0.678 local terms energy: -244.497650 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -69.634 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -748.151740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.151740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.151740 (E_RNA) where: Base-Base interactions energy: -520.225 where: short stacking energy: -218.447 Base-Backbone interact. energy: 0.789 local terms energy: -228.715330 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -730.008392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.008392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.008392 (E_RNA) where: Base-Base interactions energy: -504.573 where: short stacking energy: -208.349 Base-Backbone interact. energy: -1.548 local terms energy: -223.886825 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -657.839181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.839181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.839181 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -209.048 Base-Backbone interact. energy: -0.410 local terms energy: -223.662272 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -542.689174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.689174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.689174 (E_RNA) where: Base-Base interactions energy: -328.025 where: short stacking energy: -158.936 Base-Backbone interact. energy: 1.039 local terms energy: -215.702695 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -45.677 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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -539.864023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.864023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864023 (E_RNA) where: Base-Base interactions energy: -344.399 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.812 local terms energy: -194.652941 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -331.025028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.025028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.025028 (E_RNA) where: Base-Base interactions energy: -190.631 where: short stacking energy: -90.245 Base-Backbone interact. energy: -1.684 local terms energy: -138.710504 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -200.645160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.645160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.645160 (E_RNA) where: Base-Base interactions energy: -89.113 where: short stacking energy: -73.948 Base-Backbone interact. energy: 0.482 local terms energy: -112.014608 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -908.630452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.630452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.630452 (E_RNA) where: Base-Base interactions energy: -627.633 where: short stacking energy: -278.336 Base-Backbone interact. energy: -0.673 local terms energy: -280.324265 where: bonds (distance) C4'-P energy: -52.391 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -76.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -837.154909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.154909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.154909 (E_RNA) where: Base-Base interactions energy: -563.892 where: short stacking energy: -260.351 Base-Backbone interact. energy: -0.755 local terms energy: -272.508081 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -60.305 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -787.181207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.181207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.181207 (E_RNA) where: Base-Base interactions energy: -527.595 where: short stacking energy: -239.801 Base-Backbone interact. energy: -0.973 local terms energy: -258.613524 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -735.187960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.187960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.187960 (E_RNA) where: Base-Base interactions energy: -500.295 where: short stacking energy: -218.404 Base-Backbone interact. energy: -0.351 local terms energy: -234.541844 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -758.464295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.464295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.464295 (E_RNA) where: Base-Base interactions energy: -527.874 where: short stacking energy: -226.531 Base-Backbone interact. energy: 0.816 local terms energy: -231.406176 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -651.032323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.032323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.032323 (E_RNA) where: Base-Base interactions energy: -438.675 where: short stacking energy: -210.027 Base-Backbone interact. energy: 0.685 local terms energy: -213.042703 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -570.791768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791768 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.203 local terms energy: -190.303100 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -39.295 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: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -544.773697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.773697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773697 (E_RNA) where: Base-Base interactions energy: -346.316 where: short stacking energy: -164.945 Base-Backbone interact. energy: -1.796 local terms energy: -196.661548 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -323.840427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.840427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.840427 (E_RNA) where: Base-Base interactions energy: -171.417 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.407 local terms energy: -152.015812 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -211.650316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.650316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.650316 (E_RNA) where: Base-Base interactions energy: -69.803 where: short stacking energy: -66.552 Base-Backbone interact. energy: 3.849 local terms energy: -145.696005 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -2.236 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -907.630197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.630197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.630197 (E_RNA) where: Base-Base interactions energy: -631.765 where: short stacking energy: -266.601 Base-Backbone interact. energy: -1.008 local terms energy: -274.856712 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -828.623697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.623697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.623697 (E_RNA) where: Base-Base interactions energy: -574.581 where: short stacking energy: -260.104 Base-Backbone interact. energy: -0.359 local terms energy: -253.683510 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -76.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -781.912885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.912885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.912885 (E_RNA) where: Base-Base interactions energy: -532.245 where: short stacking energy: -219.466 Base-Backbone interact. energy: -1.547 local terms energy: -248.121147 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -58.841 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -775.658873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.658873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.658873 (E_RNA) where: Base-Base interactions energy: -529.137 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.610 local terms energy: -245.911432 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -704.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.005435 (E_RNA) where: Base-Base interactions energy: -478.232 where: short stacking energy: -207.777 Base-Backbone interact. energy: -0.868 local terms energy: -224.905352 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -616.902073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.902073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.902073 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -188.815 Base-Backbone interact. energy: -0.082 local terms energy: -208.186664 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -579.864446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864446 (E_RNA) where: Base-Base interactions energy: -377.000 where: short stacking energy: -162.104 Base-Backbone interact. energy: -1.553 local terms energy: -201.312014 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -29.957 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -509.173919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.173919 (E_RNA) where: Base-Base interactions energy: -317.048 where: short stacking energy: -139.144 Base-Backbone interact. energy: 1.224 local terms energy: -193.349847 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -31.260 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -332.316300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.316300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.316300 (E_RNA) where: Base-Base interactions energy: -186.235 where: short stacking energy: -113.110 Base-Backbone interact. energy: 1.312 local terms energy: -147.393239 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -230.056456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.056456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056456 (E_RNA) where: Base-Base interactions energy: -79.822 where: short stacking energy: -50.870 Base-Backbone interact. energy: 1.561 local terms energy: -151.794672 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -897.766532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.766532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.766532 (E_RNA) where: Base-Base interactions energy: -616.786 where: short stacking energy: -276.120 Base-Backbone interact. energy: -0.804 local terms energy: -280.176416 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -828.354720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.354720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.354720 (E_RNA) where: Base-Base interactions energy: -572.781 where: short stacking energy: -254.752 Base-Backbone interact. energy: -1.248 local terms energy: -254.325980 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -806.661981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.661981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.661981 (E_RNA) where: Base-Base interactions energy: -562.153 where: short stacking energy: -224.597 Base-Backbone interact. energy: -0.765 local terms energy: -243.743623 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -777.357416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.357416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.357416 (E_RNA) where: Base-Base interactions energy: -518.942 where: short stacking energy: -241.600 Base-Backbone interact. energy: -2.145 local terms energy: -256.270417 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -717.577812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.577812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.577812 (E_RNA) where: Base-Base interactions energy: -482.855 where: short stacking energy: -212.568 Base-Backbone interact. energy: -0.818 local terms energy: -233.904141 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -669.083018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.083018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.083018 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -204.020 Base-Backbone interact. energy: -1.227 local terms energy: -235.638373 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -65.754 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -637.151786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.151786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.151786 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -198.505 Base-Backbone interact. energy: 1.809 local terms energy: -212.335163 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -45.958 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: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -469.039057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.039057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.039057 (E_RNA) where: Base-Base interactions energy: -294.260 where: short stacking energy: -139.648 Base-Backbone interact. energy: -1.299 local terms energy: -173.480228 where: bonds (distance) C4'-P energy: -40.375 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -356.168380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.168380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.168380 (E_RNA) where: Base-Base interactions energy: -181.167 where: short stacking energy: -100.106 Base-Backbone interact. energy: -2.320 local terms energy: -172.681543 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -50.722 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -11.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -205.408942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.408942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.408942 (E_RNA) where: Base-Base interactions energy: -64.092 where: short stacking energy: -59.636 Base-Backbone interact. energy: 2.265 local terms energy: -143.582272 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: 7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -910.476763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.476763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.476763 (E_RNA) where: Base-Base interactions energy: -624.147 where: short stacking energy: -270.021 Base-Backbone interact. energy: -0.949 local terms energy: -285.380163 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -821.299478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.299478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.299478 (E_RNA) where: Base-Base interactions energy: -556.466 where: short stacking energy: -236.924 Base-Backbone interact. energy: 0.219 local terms energy: -265.051641 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -70.361 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: 163 Temperature: 1.000000 Total energy: -808.869969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.869969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.869969 (E_RNA) where: Base-Base interactions energy: -570.464 where: short stacking energy: -238.693 Base-Backbone interact. energy: -0.409 local terms energy: -237.996823 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -67.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -782.930124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.930124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.930124 (E_RNA) where: Base-Base interactions energy: -527.746 where: short stacking energy: -243.789 Base-Backbone interact. energy: -1.400 local terms energy: -253.784281 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -41.855 tors. eta vs tors. theta energy: -73.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -696.673483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.673483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.673483 (E_RNA) where: Base-Base interactions energy: -476.310 where: short stacking energy: -209.285 Base-Backbone interact. energy: 0.488 local terms energy: -220.852371 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -697.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.988999 (E_RNA) where: Base-Base interactions energy: -466.158 where: short stacking energy: -208.100 Base-Backbone interact. energy: -0.485 local terms energy: -231.346569 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -628.071533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.071533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.071533 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.291 local terms energy: -205.338524 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -481.246437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.246437 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.339 local terms energy: -186.688255 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -330.559292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.559292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.559292 (E_RNA) where: Base-Base interactions energy: -193.013 where: short stacking energy: -105.569 Base-Backbone interact. energy: -0.545 local terms energy: -137.001354 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -213.884810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.884810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.884810 (E_RNA) where: Base-Base interactions energy: -76.499 where: short stacking energy: -65.511 Base-Backbone interact. energy: 0.996 local terms energy: -138.382013 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: 9.211 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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -907.730393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.730393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.730393 (E_RNA) where: Base-Base interactions energy: -636.346 where: short stacking energy: -284.105 Base-Backbone interact. energy: 1.448 local terms energy: -272.833186 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -82.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -819.150016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.150016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.150016 (E_RNA) where: Base-Base interactions energy: -567.338 where: short stacking energy: -240.938 Base-Backbone interact. energy: -0.647 local terms energy: -251.164474 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -67.727 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -757.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.896322 (E_RNA) where: Base-Base interactions energy: -521.647 where: short stacking energy: -227.757 Base-Backbone interact. energy: -1.420 local terms energy: -234.829215 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -786.813096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.813096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.813096 (E_RNA) where: Base-Base interactions energy: -535.353 where: short stacking energy: -242.972 Base-Backbone interact. energy: -0.840 local terms energy: -250.620539 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -715.822307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.822307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.822307 (E_RNA) where: Base-Base interactions energy: -478.935 where: short stacking energy: -211.460 Base-Backbone interact. energy: -0.135 local terms energy: -236.751588 where: bonds (distance) C4'-P energy: -46.570 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -692.100292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.100292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.100292 (E_RNA) where: Base-Base interactions energy: -482.817 where: short stacking energy: -212.978 Base-Backbone interact. energy: 0.760 local terms energy: -210.044059 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -612.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328987 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -189.984 Base-Backbone interact. energy: -0.460 local terms energy: -209.979068 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -50.665 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: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -482.869665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.869665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.869665 (E_RNA) where: Base-Base interactions energy: -303.135 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.885 local terms energy: -178.850189 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -26.178 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: 164 Temperature: 1.300000 Total energy: -364.526050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.526050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.526050 (E_RNA) where: Base-Base interactions energy: -189.768 where: short stacking energy: -95.706 Base-Backbone interact. energy: 2.705 local terms energy: -177.463147 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -16.403 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -220.563669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.563669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.563669 (E_RNA) where: Base-Base interactions energy: -81.606 where: short stacking energy: -72.436 Base-Backbone interact. energy: 0.457 local terms energy: -139.414503 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: 10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -903.836985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.836985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.836985 (E_RNA) where: Base-Base interactions energy: -623.452 where: short stacking energy: -269.237 Base-Backbone interact. energy: -0.973 local terms energy: -279.412122 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -80.852 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -839.020564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.020564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.020564 (E_RNA) where: Base-Base interactions energy: -570.033 where: short stacking energy: -278.726 Base-Backbone interact. energy: 0.500 local terms energy: -269.487724 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -78.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -782.301587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.301587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.301587 (E_RNA) where: Base-Base interactions energy: -534.213 where: short stacking energy: -240.688 Base-Backbone interact. energy: 1.145 local terms energy: -249.233806 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -71.319 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -798.579347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.579347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.579347 (E_RNA) where: Base-Base interactions energy: -533.033 where: short stacking energy: -242.846 Base-Backbone interact. energy: -0.873 local terms energy: -264.673211 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -79.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -726.157300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.157300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.157300 (E_RNA) where: Base-Base interactions energy: -470.289 where: short stacking energy: -243.034 Base-Backbone interact. energy: -2.107 local terms energy: -253.760815 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -67.613 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -710.324909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.324909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.324909 (E_RNA) where: Base-Base interactions energy: -483.305 where: short stacking energy: -193.223 Base-Backbone interact. energy: -0.376 local terms energy: -226.643976 where: bonds (distance) C4'-P energy: -50.351 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -630.606929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.606929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.606929 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -170.790 Base-Backbone interact. energy: -1.387 local terms energy: -222.728084 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -45.544 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -513.980282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.980282 (E_RNA) where: Base-Base interactions energy: -323.856 where: short stacking energy: -151.060 Base-Backbone interact. energy: 1.054 local terms energy: -191.178359 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -366.612633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.612633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.612633 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.853 local terms energy: -166.354528 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -11.373 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -207.024941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.024941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.024941 (E_RNA) where: Base-Base interactions energy: -66.404 where: short stacking energy: -58.949 Base-Backbone interact. energy: 0.829 local terms energy: -141.449480 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -844.770621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.770621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.770621 (E_RNA) where: Base-Base interactions energy: -582.140 where: short stacking energy: -252.841 Base-Backbone interact. energy: -1.280 local terms energy: -261.350025 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -73.146 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -881.381197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.381197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.381197 (E_RNA) where: Base-Base interactions energy: -612.976 where: short stacking energy: -256.270 Base-Backbone interact. energy: -1.270 local terms energy: -267.135327 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -818.043544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.043544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.043544 (E_RNA) where: Base-Base interactions energy: -553.083 where: short stacking energy: -239.413 Base-Backbone interact. energy: -2.596 local terms energy: -262.364447 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -768.432229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.432229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.432229 (E_RNA) where: Base-Base interactions energy: -524.132 where: short stacking energy: -229.338 Base-Backbone interact. energy: -0.974 local terms energy: -243.325917 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -68.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -708.138613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.138613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.138613 (E_RNA) where: Base-Base interactions energy: -470.804 where: short stacking energy: -226.231 Base-Backbone interact. energy: -0.477 local terms energy: -236.857404 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -43.575 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -690.423501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.423501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.423501 (E_RNA) where: Base-Base interactions energy: -474.966 where: short stacking energy: -194.742 Base-Backbone interact. energy: -0.547 local terms energy: -214.910604 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -672.992680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.992680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.992680 (E_RNA) where: Base-Base interactions energy: -466.831 where: short stacking energy: -188.043 Base-Backbone interact. energy: 2.561 local terms energy: -208.722882 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -53.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -478.793474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.793474 (E_RNA) where: Base-Base interactions energy: -306.330 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.779 local terms energy: -171.683737 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -353.930953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.930953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.930953 (E_RNA) where: Base-Base interactions energy: -212.731 where: short stacking energy: -107.724 Base-Backbone interact. energy: 5.851 local terms energy: -147.050612 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -263.208870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.208870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.208870 (E_RNA) where: Base-Base interactions energy: -127.587 where: short stacking energy: -92.591 Base-Backbone interact. energy: 3.688 local terms energy: -139.310609 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -21.712 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: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -849.677062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.677062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.677062 (E_RNA) where: Base-Base interactions energy: -591.060 where: short stacking energy: -241.034 Base-Backbone interact. energy: -0.557 local terms energy: -258.059743 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -68.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -880.842735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.842735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.842735 (E_RNA) where: Base-Base interactions energy: -608.872 where: short stacking energy: -265.578 Base-Backbone interact. energy: -0.372 local terms energy: -271.598473 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -44.182 tors. eta vs tors. theta energy: -83.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -814.644630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.644630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.644630 (E_RNA) where: Base-Base interactions energy: -557.818 where: short stacking energy: -243.376 Base-Backbone interact. energy: -1.380 local terms energy: -255.446825 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -750.499950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.499950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.499950 (E_RNA) where: Base-Base interactions energy: -517.199 where: short stacking energy: -227.788 Base-Backbone interact. energy: -1.805 local terms energy: -231.495753 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -56.545 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: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -683.343760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.343760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.343760 (E_RNA) where: Base-Base interactions energy: -458.389 where: short stacking energy: -195.029 Base-Backbone interact. energy: -1.008 local terms energy: -223.946103 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -675.525588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.525588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.525588 (E_RNA) where: Base-Base interactions energy: -470.769 where: short stacking energy: -191.260 Base-Backbone interact. energy: 0.626 local terms energy: -205.382482 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -628.660720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.660720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.660720 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -193.113 Base-Backbone interact. energy: 0.130 local terms energy: -210.184918 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -51.251 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -456.108332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.108332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.108332 (E_RNA) where: Base-Base interactions energy: -278.234 where: short stacking energy: -141.398 Base-Backbone interact. energy: 4.090 local terms energy: -181.964488 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -24.307 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -356.230655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.230655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.230655 (E_RNA) where: Base-Base interactions energy: -198.413 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.545 local terms energy: -157.272965 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -301.870845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.870845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.870845 (E_RNA) where: Base-Base interactions energy: -159.560 where: short stacking energy: -92.139 Base-Backbone interact. energy: -1.174 local terms energy: -141.136763 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: 0.993 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -902.042075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.042075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.042075 (E_RNA) where: Base-Base interactions energy: -629.950 where: short stacking energy: -270.790 Base-Backbone interact. energy: 0.111 local terms energy: -272.202926 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -78.715 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -861.887219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.887219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.887219 (E_RNA) where: Base-Base interactions energy: -601.936 where: short stacking energy: -237.892 Base-Backbone interact. energy: -0.842 local terms energy: -259.109917 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -74.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -814.660113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.660113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.660113 (E_RNA) where: Base-Base interactions energy: -552.708 where: short stacking energy: -252.764 Base-Backbone interact. energy: -0.446 local terms energy: -261.506483 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -77.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -756.382492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.382492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.382492 (E_RNA) where: Base-Base interactions energy: -515.143 where: short stacking energy: -223.688 Base-Backbone interact. energy: -1.055 local terms energy: -240.184648 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -684.504905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.504905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.504905 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -209.117 Base-Backbone interact. energy: -0.261 local terms energy: -234.411172 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -709.705297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.705297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.705297 (E_RNA) where: Base-Base interactions energy: -482.619 where: short stacking energy: -223.217 Base-Backbone interact. energy: -0.597 local terms energy: -226.489539 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -627.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.132552 (E_RNA) where: Base-Base interactions energy: -456.793 where: short stacking energy: -190.200 Base-Backbone interact. energy: -0.091 local terms energy: -170.249092 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -43.273 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -463.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878843 (E_RNA) where: Base-Base interactions energy: -275.543 where: short stacking energy: -143.033 Base-Backbone interact. energy: -1.150 local terms energy: -187.185844 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -26.077 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: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -333.554056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.554056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.554056 (E_RNA) where: Base-Base interactions energy: -185.852 where: short stacking energy: -80.900 Base-Backbone interact. energy: 0.118 local terms energy: -147.819775 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: 3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -249.928739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.928739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.928739 (E_RNA) where: Base-Base interactions energy: -104.344 where: short stacking energy: -55.305 Base-Backbone interact. energy: -0.943 local terms energy: -144.642411 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: 3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -908.951077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.951077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.951077 (E_RNA) where: Base-Base interactions energy: -638.469 where: short stacking energy: -268.364 Base-Backbone interact. energy: -0.568 local terms energy: -269.913956 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -78.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -880.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.214263 (E_RNA) where: Base-Base interactions energy: -626.295 where: short stacking energy: -245.533 Base-Backbone interact. energy: 3.583 local terms energy: -257.502696 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -808.126286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.126286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.126286 (E_RNA) where: Base-Base interactions energy: -555.057 where: short stacking energy: -244.029 Base-Backbone interact. energy: -1.560 local terms energy: -251.509390 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -763.185947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.185947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.185947 (E_RNA) where: Base-Base interactions energy: -525.842 where: short stacking energy: -230.996 Base-Backbone interact. energy: -0.879 local terms energy: -236.464932 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -68.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -685.915719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.915719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.915719 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -206.626 Base-Backbone interact. energy: -0.740 local terms energy: -244.953803 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -66.190 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -697.999340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.999340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.999340 (E_RNA) where: Base-Base interactions energy: -476.093 where: short stacking energy: -204.040 Base-Backbone interact. energy: -1.565 local terms energy: -220.341339 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -48.611 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -655.480765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.480765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.480765 (E_RNA) where: Base-Base interactions energy: -431.817 where: short stacking energy: -192.816 Base-Backbone interact. energy: -0.295 local terms energy: -223.369146 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -49.604 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -486.987814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.987814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.987814 (E_RNA) where: Base-Base interactions energy: -288.446 where: short stacking energy: -148.920 Base-Backbone interact. energy: -1.014 local terms energy: -197.527788 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -326.557635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.557635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.557635 (E_RNA) where: Base-Base interactions energy: -158.793 where: short stacking energy: -80.366 Base-Backbone interact. energy: -1.402 local terms energy: -166.362950 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -253.135516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.135516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.135516 (E_RNA) where: Base-Base interactions energy: -113.573 where: short stacking energy: -75.940 Base-Backbone interact. energy: -2.536 local terms energy: -137.027125 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -906.815996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.815996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.815996 (E_RNA) where: Base-Base interactions energy: -617.548 where: short stacking energy: -263.224 Base-Backbone interact. energy: -0.403 local terms energy: -288.864568 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -83.782 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -860.800189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.800189 (E_RNA) where: Base-Base interactions energy: -614.506 where: short stacking energy: -241.268 Base-Backbone interact. energy: 7.819 local terms energy: -254.112811 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -812.851200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.851200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.851200 (E_RNA) where: Base-Base interactions energy: -540.166 where: short stacking energy: -233.606 Base-Backbone interact. energy: -0.054 local terms energy: -272.630696 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -799.533091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.533091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.533091 (E_RNA) where: Base-Base interactions energy: -556.537 where: short stacking energy: -251.383 Base-Backbone interact. energy: -1.368 local terms energy: -241.627984 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -696.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.949967 (E_RNA) where: Base-Base interactions energy: -491.381 where: short stacking energy: -205.649 Base-Backbone interact. energy: 0.575 local terms energy: -206.144496 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -685.161026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.161026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.161026 (E_RNA) where: Base-Base interactions energy: -453.673 where: short stacking energy: -225.098 Base-Backbone interact. energy: 0.425 local terms energy: -231.912783 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -61.921 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -659.786739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.786739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.786739 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -178.964 Base-Backbone interact. energy: 0.009 local terms energy: -221.899254 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -49.378 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -459.356483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.356483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.356483 (E_RNA) where: Base-Base interactions energy: -280.486 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.760 local terms energy: -178.110264 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -336.451054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.451054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.451054 (E_RNA) where: Base-Base interactions energy: -180.228 where: short stacking energy: -96.574 Base-Backbone interact. energy: -0.988 local terms energy: -155.234966 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -301.131688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.131688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.131688 (E_RNA) where: Base-Base interactions energy: -167.613 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.173 local terms energy: -133.346359 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -3.090 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -921.649325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.649325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.649325 (E_RNA) where: Base-Base interactions energy: -645.082 where: short stacking energy: -282.106 Base-Backbone interact. energy: 3.426 local terms energy: -279.993223 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -846.504477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.504477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.504477 (E_RNA) where: Base-Base interactions energy: -596.271 where: short stacking energy: -250.308 Base-Backbone interact. energy: -0.485 local terms energy: -249.748002 where: bonds (distance) C4'-P energy: -50.651 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -818.322157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.322157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.322157 (E_RNA) where: Base-Base interactions energy: -558.786 where: short stacking energy: -248.032 Base-Backbone interact. energy: -1.745 local terms energy: -257.791028 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -66.785 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -766.499381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.499381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.499381 (E_RNA) where: Base-Base interactions energy: -513.387 where: short stacking energy: -213.867 Base-Backbone interact. energy: -0.992 local terms energy: -252.121212 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -67.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -731.610138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.610138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.610138 (E_RNA) where: Base-Base interactions energy: -500.269 where: short stacking energy: -213.844 Base-Backbone interact. energy: 3.083 local terms energy: -234.423187 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -36.446 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -688.557210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.557210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.557210 (E_RNA) where: Base-Base interactions energy: -470.189 where: short stacking energy: -196.991 Base-Backbone interact. energy: 2.876 local terms energy: -221.244730 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -661.213997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.213997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.213997 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -189.375 Base-Backbone interact. energy: 0.817 local terms energy: -218.453194 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -55.011 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -452.273610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.273610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.273610 (E_RNA) where: Base-Base interactions energy: -275.824 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.752 local terms energy: -175.698045 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -26.761 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -353.565101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.565101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.565101 (E_RNA) where: Base-Base interactions energy: -179.960 where: short stacking energy: -93.766 Base-Backbone interact. energy: -1.084 local terms energy: -172.520413 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -311.928257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.928257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.928257 (E_RNA) where: Base-Base interactions energy: -152.984 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.704 local terms energy: -158.240330 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -911.796779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.796779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.796779 (E_RNA) where: Base-Base interactions energy: -633.440 where: short stacking energy: -285.227 Base-Backbone interact. energy: -1.309 local terms energy: -277.047564 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -83.411 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -819.088236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.088236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.088236 (E_RNA) where: Base-Base interactions energy: -567.045 where: short stacking energy: -245.698 Base-Backbone interact. energy: -0.792 local terms energy: -251.251337 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -66.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -841.094861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.094861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.094861 (E_RNA) where: Base-Base interactions energy: -586.922 where: short stacking energy: -269.652 Base-Backbone interact. energy: -0.999 local terms energy: -253.174327 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -80.737 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -769.792088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.792088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.792088 (E_RNA) where: Base-Base interactions energy: -510.371 where: short stacking energy: -224.474 Base-Backbone interact. energy: -1.952 local terms energy: -257.469764 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -65.795 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -744.408634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.408634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.408634 (E_RNA) where: Base-Base interactions energy: -501.528 where: short stacking energy: -231.867 Base-Backbone interact. energy: -1.414 local terms energy: -241.466063 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -696.772333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.772333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.772333 (E_RNA) where: Base-Base interactions energy: -474.095 where: short stacking energy: -194.948 Base-Backbone interact. energy: -0.298 local terms energy: -222.379780 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -34.604 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -638.547082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.547082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547082 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -189.712 Base-Backbone interact. energy: 0.325 local terms energy: -227.227296 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -51.268 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -444.203432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.203432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.203432 (E_RNA) where: Base-Base interactions energy: -271.505 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.395 local terms energy: -172.303646 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -338.099262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.099262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.099262 (E_RNA) where: Base-Base interactions energy: -188.500 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.667 local terms energy: -148.932778 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -333.293797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.293797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.293797 (E_RNA) where: Base-Base interactions energy: -172.819 where: short stacking energy: -85.595 Base-Backbone interact. energy: 1.478 local terms energy: -161.952643 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -917.934011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.934011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.934011 (E_RNA) where: Base-Base interactions energy: -626.547 where: short stacking energy: -277.846 Base-Backbone interact. energy: -1.306 local terms energy: -290.081373 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -849.934300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.934300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.934300 (E_RNA) where: Base-Base interactions energy: -570.735 where: short stacking energy: -266.655 Base-Backbone interact. energy: -1.516 local terms energy: -277.683350 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -60.746 flat angles P-C4'-P energy: -44.237 tors. eta vs tors. theta energy: -78.150 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -813.411704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.411704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.411704 (E_RNA) where: Base-Base interactions energy: -559.566 where: short stacking energy: -228.564 Base-Backbone interact. energy: -1.065 local terms energy: -252.781664 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -32.233 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: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -812.808006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.808006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.808006 (E_RNA) where: Base-Base interactions energy: -549.283 where: short stacking energy: -246.424 Base-Backbone interact. energy: -0.584 local terms energy: -262.941136 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -74.260 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: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -763.052771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.052771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.052771 (E_RNA) where: Base-Base interactions energy: -524.588 where: short stacking energy: -234.983 Base-Backbone interact. energy: -1.190 local terms energy: -237.274509 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -657.172440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.172440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.172440 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.123 local terms energy: -223.883941 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -539.222157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222157 (E_RNA) where: Base-Base interactions energy: -352.963 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.565 local terms energy: -185.693450 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -466.082300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.082300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.082300 (E_RNA) where: Base-Base interactions energy: -272.772 where: short stacking energy: -140.410 Base-Backbone interact. energy: 2.956 local terms energy: -196.266024 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -30.745 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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -329.469325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.469325 (E_RNA) where: Base-Base interactions energy: -182.292 where: short stacking energy: -101.108 Base-Backbone interact. energy: 0.271 local terms energy: -147.447634 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -310.794279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.794279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.794279 (E_RNA) where: Base-Base interactions energy: -157.880 where: short stacking energy: -87.349 Base-Backbone interact. energy: 2.712 local terms energy: -155.626799 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -918.406377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.406377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.406377 (E_RNA) where: Base-Base interactions energy: -643.383 where: short stacking energy: -289.205 Base-Backbone interact. energy: -2.005 local terms energy: -273.018712 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -846.308214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.308214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.308214 (E_RNA) where: Base-Base interactions energy: -575.258 where: short stacking energy: -260.680 Base-Backbone interact. energy: -0.754 local terms energy: -270.297053 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -79.245 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -822.191166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.191166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.191166 (E_RNA) where: Base-Base interactions energy: -559.697 where: short stacking energy: -248.017 Base-Backbone interact. energy: -0.611 local terms energy: -261.883352 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -795.213111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.213111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.213111 (E_RNA) where: Base-Base interactions energy: -542.139 where: short stacking energy: -234.529 Base-Backbone interact. energy: -1.112 local terms energy: -251.961663 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -721.944702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.944702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.944702 (E_RNA) where: Base-Base interactions energy: -476.130 where: short stacking energy: -210.545 Base-Backbone interact. energy: 1.353 local terms energy: -247.167460 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -62.017 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -687.575237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.575237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.575237 (E_RNA) where: Base-Base interactions energy: -466.085 where: short stacking energy: -176.647 Base-Backbone interact. energy: -1.598 local terms energy: -219.891914 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -49.211 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -518.221533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.221533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.221533 (E_RNA) where: Base-Base interactions energy: -319.846 where: short stacking energy: -140.595 Base-Backbone interact. energy: -1.272 local terms energy: -197.103392 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -472.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.284513 (E_RNA) where: Base-Base interactions energy: -291.397 where: short stacking energy: -132.678 Base-Backbone interact. energy: 2.721 local terms energy: -183.608677 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -337.579496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.579496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.579496 (E_RNA) where: Base-Base interactions energy: -175.076 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.281 local terms energy: -162.223197 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -356.733088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.733088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.733088 (E_RNA) where: Base-Base interactions energy: -203.994 where: short stacking energy: -102.871 Base-Backbone interact. energy: -1.117 local terms energy: -151.622163 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -914.643769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.643769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.643769 (E_RNA) where: Base-Base interactions energy: -632.889 where: short stacking energy: -282.979 Base-Backbone interact. energy: 0.858 local terms energy: -282.612827 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -85.604 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: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -846.141038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.141038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.141038 (E_RNA) where: Base-Base interactions energy: -592.826 where: short stacking energy: -276.225 Base-Backbone interact. energy: -0.623 local terms energy: -252.692363 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -72.708 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: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -822.742091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.742091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.742091 (E_RNA) where: Base-Base interactions energy: -569.577 where: short stacking energy: -253.615 Base-Backbone interact. energy: -0.058 local terms energy: -253.106419 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -74.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -812.452192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.452192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.452192 (E_RNA) where: Base-Base interactions energy: -567.054 where: short stacking energy: -241.395 Base-Backbone interact. energy: -0.190 local terms energy: -245.207990 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -72.426 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -707.011180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.011180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.011180 (E_RNA) where: Base-Base interactions energy: -473.610 where: short stacking energy: -221.991 Base-Backbone interact. energy: 2.591 local terms energy: -235.991488 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -66.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -658.335021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.335021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.335021 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -197.039 Base-Backbone interact. energy: -2.291 local terms energy: -224.331160 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -499.431494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.431494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.431494 (E_RNA) where: Base-Base interactions energy: -309.873 where: short stacking energy: -136.789 Base-Backbone interact. energy: -1.015 local terms energy: -188.543918 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -461.259149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.259149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.259149 (E_RNA) where: Base-Base interactions energy: -295.356 where: short stacking energy: -134.298 Base-Backbone interact. energy: -1.152 local terms energy: -164.751537 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -25.526 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -343.114729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.114729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.114729 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -110.665 Base-Backbone interact. energy: -1.650 local terms energy: -142.203169 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -319.137945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.137945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.137945 (E_RNA) where: Base-Base interactions energy: -176.067 where: short stacking energy: -80.218 Base-Backbone interact. energy: -1.220 local terms energy: -141.850930 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -910.435664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.435664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.435664 (E_RNA) where: Base-Base interactions energy: -630.547 where: short stacking energy: -277.358 Base-Backbone interact. energy: -0.548 local terms energy: -279.340670 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -846.482448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.482448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.482448 (E_RNA) where: Base-Base interactions energy: -579.752 where: short stacking energy: -265.508 Base-Backbone interact. energy: -1.422 local terms energy: -265.308625 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -831.198584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.198584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.198584 (E_RNA) where: Base-Base interactions energy: -563.861 where: short stacking energy: -267.504 Base-Backbone interact. energy: -0.842 local terms energy: -266.495622 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -752.786816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.786816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.786816 (E_RNA) where: Base-Base interactions energy: -509.825 where: short stacking energy: -215.626 Base-Backbone interact. energy: 0.891 local terms energy: -243.852816 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -60.351 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -719.535232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.535232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.535232 (E_RNA) where: Base-Base interactions energy: -495.696 where: short stacking energy: -239.127 Base-Backbone interact. energy: -0.954 local terms energy: -222.884715 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -29.879 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -641.503406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.503406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.503406 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -177.946 Base-Backbone interact. energy: -1.562 local terms energy: -202.616039 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -499.139178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.139178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.139178 (E_RNA) where: Base-Base interactions energy: -310.307 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.582 local terms energy: -188.250712 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -24.497 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -460.504545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.504545 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.394 local terms energy: -190.348185 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -337.349147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349147 (E_RNA) where: Base-Base interactions energy: -162.710 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.717 local terms energy: -173.922523 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -300.907775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.907775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.907775 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.663 local terms energy: -136.249275 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -909.468155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.468155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.468155 (E_RNA) where: Base-Base interactions energy: -625.549 where: short stacking energy: -275.138 Base-Backbone interact. energy: -0.419 local terms energy: -283.500137 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -44.560 tors. eta vs tors. theta energy: -81.533 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: 177 Temperature: 0.950000 Total energy: -870.163443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.163443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.163443 (E_RNA) where: Base-Base interactions energy: -595.203 where: short stacking energy: -268.822 Base-Backbone interact. energy: -2.695 local terms energy: -272.265302 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -823.446713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.446713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.446713 (E_RNA) where: Base-Base interactions energy: -557.240 where: short stacking energy: -251.033 Base-Backbone interact. energy: -0.460 local terms energy: -265.747266 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -763.239891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.239891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.239891 (E_RNA) where: Base-Base interactions energy: -533.183 where: short stacking energy: -219.693 Base-Backbone interact. energy: 1.220 local terms energy: -231.277444 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -712.748176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.748176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.748176 (E_RNA) where: Base-Base interactions energy: -489.671 where: short stacking energy: -219.302 Base-Backbone interact. energy: -2.544 local terms energy: -220.532834 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -32.067 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: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -645.462072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.462072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.462072 (E_RNA) where: Base-Base interactions energy: -438.375 where: short stacking energy: -176.398 Base-Backbone interact. energy: -1.517 local terms energy: -205.570205 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -491.357115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.357115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.357115 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.214 local terms energy: -198.028789 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -29.942 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -469.937527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.937527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.937527 (E_RNA) where: Base-Base interactions energy: -296.705 where: short stacking energy: -137.028 Base-Backbone interact. energy: 0.886 local terms energy: -174.118233 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -322.892239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.892239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.892239 (E_RNA) where: Base-Base interactions energy: -163.150 where: short stacking energy: -94.993 Base-Backbone interact. energy: -1.510 local terms energy: -158.231852 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -327.263319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.263319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.263319 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.545 local terms energy: -144.103203 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -10.735 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -911.830474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.830474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.830474 (E_RNA) where: Base-Base interactions energy: -644.141 where: short stacking energy: -280.681 Base-Backbone interact. energy: -0.675 local terms energy: -267.014701 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -61.651 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -81.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -858.576000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.576000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.576000 (E_RNA) where: Base-Base interactions energy: -587.568 where: short stacking energy: -261.954 Base-Backbone interact. energy: -0.851 local terms energy: -270.157089 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -78.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -841.765088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.765088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.765088 (E_RNA) where: Base-Base interactions energy: -572.418 where: short stacking energy: -264.141 Base-Backbone interact. energy: -0.731 local terms energy: -268.615570 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -778.502490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.502490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.502490 (E_RNA) where: Base-Base interactions energy: -549.887 where: short stacking energy: -224.492 Base-Backbone interact. energy: 0.655 local terms energy: -229.270213 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -730.089065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.089065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.089065 (E_RNA) where: Base-Base interactions energy: -481.970 where: short stacking energy: -222.631 Base-Backbone interact. energy: -0.467 local terms energy: -247.652296 where: bonds (distance) C4'-P energy: -48.747 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -625.409464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.409464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.409464 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -165.746 Base-Backbone interact. energy: 0.641 local terms energy: -220.968138 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -44.749 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: 178 Temperature: 1.200000 Total energy: -514.421854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.421854 (E_RNA) where: Base-Base interactions energy: -316.398 where: short stacking energy: -163.716 Base-Backbone interact. energy: 0.083 local terms energy: -198.106890 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -34.703 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -508.962427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.962427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.962427 (E_RNA) where: Base-Base interactions energy: -305.815 where: short stacking energy: -138.117 Base-Backbone interact. energy: -1.056 local terms energy: -202.091632 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -39.848 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -335.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330298 (E_RNA) where: Base-Base interactions energy: -167.426 where: short stacking energy: -86.037 Base-Backbone interact. energy: 0.643 local terms energy: -168.547695 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -7.960 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: 178 Temperature: 1.350000 Total energy: -304.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.002703 (E_RNA) where: Base-Base interactions energy: -160.635 where: short stacking energy: -83.692 Base-Backbone interact. energy: -2.002 local terms energy: -141.365223 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -1.319 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -903.737528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.737528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.737528 (E_RNA) where: Base-Base interactions energy: -625.220 where: short stacking energy: -278.046 Base-Backbone interact. energy: -2.108 local terms energy: -276.409666 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -851.620207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.620207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.620207 (E_RNA) where: Base-Base interactions energy: -585.900 where: short stacking energy: -262.861 Base-Backbone interact. energy: -0.394 local terms energy: -265.325920 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -55.000 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -73.483 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -828.138418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.138418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.138418 (E_RNA) where: Base-Base interactions energy: -567.401 where: short stacking energy: -239.046 Base-Backbone interact. energy: -1.140 local terms energy: -259.597282 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -69.201 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: 179 Temperature: 1.050000 Total energy: -781.006229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.006229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.006229 (E_RNA) where: Base-Base interactions energy: -547.964 where: short stacking energy: -216.597 Base-Backbone interact. energy: -1.673 local terms energy: -231.369652 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -27.784 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -729.959044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.959044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.959044 (E_RNA) where: Base-Base interactions energy: -491.304 where: short stacking energy: -229.361 Base-Backbone interact. energy: -0.691 local terms energy: -237.963995 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -611.252140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.252140 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -179.737 Base-Backbone interact. energy: 0.230 local terms energy: -205.947766 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -514.933006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.933006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.933006 (E_RNA) where: Base-Base interactions energy: -318.364 where: short stacking energy: -149.681 Base-Backbone interact. energy: 0.319 local terms energy: -196.888019 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -31.384 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: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -515.436442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.436442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.436442 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.562 local terms energy: -183.175226 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -332.272772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.272772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.272772 (E_RNA) where: Base-Base interactions energy: -173.010 where: short stacking energy: -99.589 Base-Backbone interact. energy: -2.107 local terms energy: -157.155768 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -9.805 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -332.933477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.933477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.933477 (E_RNA) where: Base-Base interactions energy: -182.064 where: short stacking energy: -82.561 Base-Backbone interact. energy: -2.461 local terms energy: -148.408877 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: 4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -911.108753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.108753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.108753 (E_RNA) where: Base-Base interactions energy: -627.289 where: short stacking energy: -276.363 Base-Backbone interact. energy: 1.790 local terms energy: -285.609899 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -83.022 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -861.286498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.286498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.286498 (E_RNA) where: Base-Base interactions energy: -585.881 where: short stacking energy: -265.994 Base-Backbone interact. energy: -0.967 local terms energy: -274.438599 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -43.899 tors. eta vs tors. theta energy: -77.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -834.971946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.971946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.971946 (E_RNA) where: Base-Base interactions energy: -557.429 where: short stacking energy: -268.567 Base-Backbone interact. energy: -0.570 local terms energy: -276.972205 where: bonds (distance) C4'-P energy: -52.858 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -81.018 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -802.492584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.492584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.492584 (E_RNA) where: Base-Base interactions energy: -572.825 where: short stacking energy: -230.700 Base-Backbone interact. energy: -2.166 local terms energy: -227.502035 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -61.994 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: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -717.095210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.095210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.095210 (E_RNA) where: Base-Base interactions energy: -479.330 where: short stacking energy: -204.562 Base-Backbone interact. energy: 1.140 local terms energy: -238.904807 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -29.924 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -628.096671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.096671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.096671 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.580 local terms energy: -216.838694 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -522.524057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524057 (E_RNA) where: Base-Base interactions energy: -323.783 where: short stacking energy: -154.722 Base-Backbone interact. energy: 2.680 local terms energy: -201.420758 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -507.198102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.198102 (E_RNA) where: Base-Base interactions energy: -330.662 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.130 local terms energy: -176.666306 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -31.055 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: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -345.559153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.559153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.559153 (E_RNA) where: Base-Base interactions energy: -170.633 where: short stacking energy: -97.322 Base-Backbone interact. energy: 1.266 local terms energy: -176.192922 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -12.689 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: 180 Temperature: 1.350000 Total energy: -322.356922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.356922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.356922 (E_RNA) where: Base-Base interactions energy: -154.223 where: short stacking energy: -85.754 Base-Backbone interact. energy: -0.401 local terms energy: -167.732764 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -913.733806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.733806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.733806 (E_RNA) where: Base-Base interactions energy: -636.045 where: short stacking energy: -289.105 Base-Backbone interact. energy: -0.171 local terms energy: -277.518126 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -832.981278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.981278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.981278 (E_RNA) where: Base-Base interactions energy: -571.382 where: short stacking energy: -249.755 Base-Backbone interact. energy: -0.134 local terms energy: -261.465508 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -73.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -829.920268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.920268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.920268 (E_RNA) where: Base-Base interactions energy: -572.281 where: short stacking energy: -260.541 Base-Backbone interact. energy: -0.208 local terms energy: -257.430678 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -75.230 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: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -779.460503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.460503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.460503 (E_RNA) where: Base-Base interactions energy: -543.214 where: short stacking energy: -215.146 Base-Backbone interact. energy: -0.717 local terms energy: -235.529308 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -32.410 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: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -737.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.531697 (E_RNA) where: Base-Base interactions energy: -493.063 where: short stacking energy: -227.571 Base-Backbone interact. energy: -0.523 local terms energy: -243.945362 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -637.493673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.493673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.493673 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -176.350 Base-Backbone interact. energy: -2.170 local terms energy: -210.426448 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -529.514944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.514944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.514944 (E_RNA) where: Base-Base interactions energy: -336.082 where: short stacking energy: -158.781 Base-Backbone interact. energy: 0.224 local terms energy: -193.657833 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -39.726 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -488.643221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.643221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643221 (E_RNA) where: Base-Base interactions energy: -288.592 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.070 local terms energy: -199.981756 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -25.578 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: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -330.125341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.125341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.125341 (E_RNA) where: Base-Base interactions energy: -172.022 where: short stacking energy: -80.765 Base-Backbone interact. energy: 1.114 local terms energy: -159.217472 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -314.782252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.782252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.782252 (E_RNA) where: Base-Base interactions energy: -160.197 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.541 local terms energy: -154.044873 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -921.803307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.803307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.803307 (E_RNA) where: Base-Base interactions energy: -632.282 where: short stacking energy: -282.790 Base-Backbone interact. energy: -0.861 local terms energy: -288.659900 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -80.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -852.940732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.940732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.940732 (E_RNA) where: Base-Base interactions energy: -586.831 where: short stacking energy: -263.541 Base-Backbone interact. energy: -0.476 local terms energy: -265.634403 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -826.056149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.056149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.056149 (E_RNA) where: Base-Base interactions energy: -560.009 where: short stacking energy: -265.369 Base-Backbone interact. energy: -0.859 local terms energy: -265.187906 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -77.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -764.178271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.178271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.178271 (E_RNA) where: Base-Base interactions energy: -537.825 where: short stacking energy: -205.952 Base-Backbone interact. energy: -0.601 local terms energy: -225.751843 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -717.421060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.421060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.421060 (E_RNA) where: Base-Base interactions energy: -473.518 where: short stacking energy: -221.925 Base-Backbone interact. energy: -0.213 local terms energy: -243.690373 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -657.842051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.842051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.842051 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -192.513 Base-Backbone interact. energy: -0.673 local terms energy: -223.553458 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -525.699432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.699432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.699432 (E_RNA) where: Base-Base interactions energy: -327.583 where: short stacking energy: -148.705 Base-Backbone interact. energy: -1.171 local terms energy: -196.945926 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -373.733401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.733401 (E_RNA) where: Base-Base interactions energy: -204.080 where: short stacking energy: -107.781 Base-Backbone interact. energy: -1.053 local terms energy: -168.599826 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -27.887 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: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -364.508989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.508989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.508989 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -87.981 Base-Backbone interact. energy: -2.054 local terms energy: -163.523582 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -22.002 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -299.050368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.050368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.050368 (E_RNA) where: Base-Base interactions energy: -144.540 where: short stacking energy: -82.094 Base-Backbone interact. energy: 1.883 local terms energy: -156.394063 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -912.566399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.566399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.566399 (E_RNA) where: Base-Base interactions energy: -630.246 where: short stacking energy: -281.893 Base-Backbone interact. energy: -1.911 local terms energy: -280.408747 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -85.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -854.365799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.365799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.365799 (E_RNA) where: Base-Base interactions energy: -574.690 where: short stacking energy: -270.682 Base-Backbone interact. energy: -0.719 local terms energy: -278.956907 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -78.632 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: 183 Temperature: 1.000000 Total energy: -852.384984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.384984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.384984 (E_RNA) where: Base-Base interactions energy: -582.567 where: short stacking energy: -257.484 Base-Backbone interact. energy: 0.462 local terms energy: -270.279858 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -76.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -777.654869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.654869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.654869 (E_RNA) where: Base-Base interactions energy: -551.720 where: short stacking energy: -218.964 Base-Backbone interact. energy: -2.416 local terms energy: -223.519309 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -721.354173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.354173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.354173 (E_RNA) where: Base-Base interactions energy: -491.399 where: short stacking energy: -230.204 Base-Backbone interact. energy: -0.605 local terms energy: -229.350479 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -69.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -654.409850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.409850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.409850 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -177.842 Base-Backbone interact. energy: -1.000 local terms energy: -217.682422 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -538.746260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.746260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.746260 (E_RNA) where: Base-Base interactions energy: -340.161 where: short stacking energy: -167.198 Base-Backbone interact. energy: 1.438 local terms energy: -200.022902 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -362.007829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.007829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.007829 (E_RNA) where: Base-Base interactions energy: -195.601 where: short stacking energy: -107.798 Base-Backbone interact. energy: 0.420 local terms energy: -166.826114 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -347.317793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.317793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.317793 (E_RNA) where: Base-Base interactions energy: -207.724 where: short stacking energy: -116.635 Base-Backbone interact. energy: 5.730 local terms energy: -145.323606 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -320.830241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.830241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.830241 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -95.701 Base-Backbone interact. energy: -1.216 local terms energy: -167.370210 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -910.379050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.379050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.379050 (E_RNA) where: Base-Base interactions energy: -629.623 where: short stacking energy: -279.947 Base-Backbone interact. energy: -0.360 local terms energy: -280.396140 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -80.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -859.110501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.110501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.110501 (E_RNA) where: Base-Base interactions energy: -580.059 where: short stacking energy: -275.016 Base-Backbone interact. energy: -1.162 local terms energy: -277.889802 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -77.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -803.351470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.351470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.351470 (E_RNA) where: Base-Base interactions energy: -554.582 where: short stacking energy: -231.466 Base-Backbone interact. energy: -0.541 local terms energy: -248.228101 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -69.245 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -833.410517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.410517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.410517 (E_RNA) where: Base-Base interactions energy: -580.042 where: short stacking energy: -258.425 Base-Backbone interact. energy: -1.241 local terms energy: -252.128165 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -58.870 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -80.764 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -683.981020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.981020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.981020 (E_RNA) where: Base-Base interactions energy: -458.672 where: short stacking energy: -201.119 Base-Backbone interact. energy: -0.586 local terms energy: -224.722465 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -52.153 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -746.929762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.929762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.929762 (E_RNA) where: Base-Base interactions energy: -502.564 where: short stacking energy: -238.536 Base-Backbone interact. energy: -0.541 local terms energy: -243.824823 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -68.815 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -563.387235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387235 (E_RNA) where: Base-Base interactions energy: -354.160 where: short stacking energy: -176.354 Base-Backbone interact. energy: -0.033 local terms energy: -209.193930 where: bonds (distance) C4'-P energy: -49.605 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -349.624682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.624682 (E_RNA) where: Base-Base interactions energy: -184.811 where: short stacking energy: -108.355 Base-Backbone interact. energy: -1.311 local terms energy: -163.502785 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -10.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -324.854885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.854885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.854885 (E_RNA) where: Base-Base interactions energy: -166.804 where: short stacking energy: -99.183 Base-Backbone interact. energy: 2.059 local terms energy: -160.109093 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -12.916 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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -334.842451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.842451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.842451 (E_RNA) where: Base-Base interactions energy: -186.149 where: short stacking energy: -110.646 Base-Backbone interact. energy: 0.704 local terms energy: -149.397790 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -24.808 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -905.482195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.482195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.482195 (E_RNA) where: Base-Base interactions energy: -625.342 where: short stacking energy: -283.991 Base-Backbone interact. energy: -0.966 local terms energy: -279.173908 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -79.767 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: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -837.531691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.531691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.531691 (E_RNA) where: Base-Base interactions energy: -562.662 where: short stacking energy: -266.300 Base-Backbone interact. energy: -0.591 local terms energy: -274.278586 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -800.904421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.904421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.904421 (E_RNA) where: Base-Base interactions energy: -561.910 where: short stacking energy: -230.595 Base-Backbone interact. energy: -1.630 local terms energy: -237.364291 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -61.898 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -797.032044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.032044 (E_RNA) where: Base-Base interactions energy: -545.025 where: short stacking energy: -242.504 Base-Backbone interact. energy: -0.224 local terms energy: -251.783611 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -691.587537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.587537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.587537 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -204.959 Base-Backbone interact. energy: 1.635 local terms energy: -259.128156 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -675.531348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.531348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.531348 (E_RNA) where: Base-Base interactions energy: -469.278 where: short stacking energy: -204.630 Base-Backbone interact. energy: -0.715 local terms energy: -205.539045 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -546.615194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615194 (E_RNA) where: Base-Base interactions energy: -350.782 where: short stacking energy: -176.929 Base-Backbone interact. energy: 0.383 local terms energy: -196.216723 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -41.703 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: 185 Temperature: 1.250000 Total energy: -353.644327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.644327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.644327 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -111.446 Base-Backbone interact. energy: 0.447 local terms energy: -160.954747 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -326.858287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.858287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.858287 (E_RNA) where: Base-Base interactions energy: -170.192 where: short stacking energy: -89.636 Base-Backbone interact. energy: 1.078 local terms energy: -157.744108 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -312.084896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084896 (E_RNA) where: Base-Base interactions energy: -165.941 where: short stacking energy: -90.548 Base-Backbone interact. energy: 0.729 local terms energy: -146.872861 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -933.391262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.391262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.391262 (E_RNA) where: Base-Base interactions energy: -643.207 where: short stacking energy: -299.088 Base-Backbone interact. energy: -0.490 local terms energy: -289.693984 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -83.675 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -843.282838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.282838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.282838 (E_RNA) where: Base-Base interactions energy: -584.479 where: short stacking energy: -251.427 Base-Backbone interact. energy: -0.396 local terms energy: -258.407083 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -75.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -828.923158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.923158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.923158 (E_RNA) where: Base-Base interactions energy: -575.427 where: short stacking energy: -253.798 Base-Backbone interact. energy: -1.470 local terms energy: -252.025683 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -65.734 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -771.672039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.672039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.672039 (E_RNA) where: Base-Base interactions energy: -537.952 where: short stacking energy: -223.243 Base-Backbone interact. energy: -1.737 local terms energy: -231.982832 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -60.181 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -717.212274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.212274 (E_RNA) where: Base-Base interactions energy: -456.303 where: short stacking energy: -220.967 Base-Backbone interact. energy: -1.420 local terms energy: -259.489971 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -708.770231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.770231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.770231 (E_RNA) where: Base-Base interactions energy: -482.676 where: short stacking energy: -216.175 Base-Backbone interact. energy: 0.395 local terms energy: -226.488453 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -526.607398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.607398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607398 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -127.908 Base-Backbone interact. energy: -1.166 local terms energy: -180.486756 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -22.342 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -348.230924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.230924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230924 (E_RNA) where: Base-Base interactions energy: -180.844 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.385 local terms energy: -167.002603 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -17.704 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -321.424931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.424931 (E_RNA) where: Base-Base interactions energy: -146.371 where: short stacking energy: -74.564 Base-Backbone interact. energy: -1.591 local terms energy: -173.462945 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -319.463511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.463511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.463511 (E_RNA) where: Base-Base interactions energy: -150.276 where: short stacking energy: -86.045 Base-Backbone interact. energy: -0.569 local terms energy: -168.618615 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -937.620605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.620605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.620605 (E_RNA) where: Base-Base interactions energy: -649.724 where: short stacking energy: -286.630 Base-Backbone interact. energy: -0.544 local terms energy: -287.352740 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -83.916 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -834.272730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.272730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.272730 (E_RNA) where: Base-Base interactions energy: -572.532 where: short stacking energy: -259.131 Base-Backbone interact. energy: -1.092 local terms energy: -260.649388 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -78.294 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: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -833.301258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.301258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.301258 (E_RNA) where: Base-Base interactions energy: -577.802 where: short stacking energy: -252.679 Base-Backbone interact. energy: -0.486 local terms energy: -255.013004 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -69.798 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -783.087706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.087706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.087706 (E_RNA) where: Base-Base interactions energy: -532.451 where: short stacking energy: -215.824 Base-Backbone interact. energy: -0.396 local terms energy: -250.240465 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -58.034 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -688.694170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.694170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.694170 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -194.800 Base-Backbone interact. energy: 0.148 local terms energy: -228.740231 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -31.551 tors. eta vs tors. theta energy: -51.851 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -669.968402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.968402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.968402 (E_RNA) where: Base-Base interactions energy: -448.104 where: short stacking energy: -206.493 Base-Backbone interact. energy: -0.443 local terms energy: -221.421649 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -27.677 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -540.124993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.124993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.124993 (E_RNA) where: Base-Base interactions energy: -339.071 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.687 local terms energy: -200.367042 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -379.100427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.100427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100427 (E_RNA) where: Base-Base interactions energy: -216.038 where: short stacking energy: -115.269 Base-Backbone interact. energy: -1.130 local terms energy: -161.932151 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -301.905566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.905566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.905566 (E_RNA) where: Base-Base interactions energy: -155.083 where: short stacking energy: -76.577 Base-Backbone interact. energy: -0.602 local terms energy: -146.220496 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -301.071752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.071752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.071752 (E_RNA) where: Base-Base interactions energy: -152.545 where: short stacking energy: -84.824 Base-Backbone interact. energy: -0.786 local terms energy: -147.740450 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -17.453 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -934.008796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.008796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.008796 (E_RNA) where: Base-Base interactions energy: -645.200 where: short stacking energy: -274.221 Base-Backbone interact. energy: -1.743 local terms energy: -287.065479 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -77.094 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -822.223726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.223726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.223726 (E_RNA) where: Base-Base interactions energy: -556.839 where: short stacking energy: -262.549 Base-Backbone interact. energy: -2.092 local terms energy: -263.292572 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -76.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -830.845320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.845320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.845320 (E_RNA) where: Base-Base interactions energy: -573.329 where: short stacking energy: -250.521 Base-Backbone interact. energy: -1.134 local terms energy: -256.381740 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -71.653 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -802.813182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.813182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.813182 (E_RNA) where: Base-Base interactions energy: -561.648 where: short stacking energy: -232.925 Base-Backbone interact. energy: -0.852 local terms energy: -240.312820 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -67.310 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -694.497448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.497448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.497448 (E_RNA) where: Base-Base interactions energy: -465.242 where: short stacking energy: -210.764 Base-Backbone interact. energy: -0.494 local terms energy: -228.761005 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -679.168777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.168777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.168777 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -203.461 Base-Backbone interact. energy: -0.530 local terms energy: -238.332201 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -55.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -567.777561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.777561 (E_RNA) where: Base-Base interactions energy: -357.261 where: short stacking energy: -174.150 Base-Backbone interact. energy: -1.103 local terms energy: -209.412898 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -374.004076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.004076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.004076 (E_RNA) where: Base-Base interactions energy: -185.913 where: short stacking energy: -116.509 Base-Backbone interact. energy: 1.263 local terms energy: -189.354503 where: bonds (distance) C4'-P energy: -40.165 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -21.148 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -302.855777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.855777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.855777 (E_RNA) where: Base-Base interactions energy: -151.333 where: short stacking energy: -92.880 Base-Backbone interact. energy: -0.098 local terms energy: -151.424899 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -307.198310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.198310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.198310 (E_RNA) where: Base-Base interactions energy: -143.500 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.587 local terms energy: -163.111824 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -924.909386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.909386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.909386 (E_RNA) where: Base-Base interactions energy: -648.554 where: short stacking energy: -276.731 Base-Backbone interact. energy: -1.283 local terms energy: -275.072115 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -80.511 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: 189 Temperature: 0.950000 Total energy: -843.857479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.857479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.857479 (E_RNA) where: Base-Base interactions energy: -584.732 where: short stacking energy: -255.526 Base-Backbone interact. energy: -0.635 local terms energy: -258.490330 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -798.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.382844 (E_RNA) where: Base-Base interactions energy: -529.918 where: short stacking energy: -238.026 Base-Backbone interact. energy: -0.990 local terms energy: -267.474776 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -797.196593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.196593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.196593 (E_RNA) where: Base-Base interactions energy: -553.716 where: short stacking energy: -213.945 Base-Backbone interact. energy: -1.234 local terms energy: -242.246763 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -721.560411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.560411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.560411 (E_RNA) where: Base-Base interactions energy: -464.284 where: short stacking energy: -208.875 Base-Backbone interact. energy: -1.365 local terms energy: -255.911638 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -678.213564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.213564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.213564 (E_RNA) where: Base-Base interactions energy: -461.927 where: short stacking energy: -210.082 Base-Backbone interact. energy: 0.438 local terms energy: -216.724625 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -528.876474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.876474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.876474 (E_RNA) where: Base-Base interactions energy: -320.643 where: short stacking energy: -160.550 Base-Backbone interact. energy: -0.200 local terms energy: -208.033182 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -396.231745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.231745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.231745 (E_RNA) where: Base-Base interactions energy: -229.554 where: short stacking energy: -108.762 Base-Backbone interact. energy: -1.538 local terms energy: -165.139936 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -317.580437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.580437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.580437 (E_RNA) where: Base-Base interactions energy: -168.692 where: short stacking energy: -89.264 Base-Backbone interact. energy: 0.192 local terms energy: -149.080713 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -17.843 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -338.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.956036 (E_RNA) where: Base-Base interactions energy: -180.839 where: short stacking energy: -100.622 Base-Backbone interact. energy: 0.297 local terms energy: -158.414066 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -15.412 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -929.496013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.496013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.496013 (E_RNA) where: Base-Base interactions energy: -646.071 where: short stacking energy: -267.900 Base-Backbone interact. energy: -2.494 local terms energy: -280.931042 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -81.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -856.936817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.936817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.936817 (E_RNA) where: Base-Base interactions energy: -585.479 where: short stacking energy: -257.370 Base-Backbone interact. energy: -1.059 local terms energy: -270.398605 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -64.555 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -808.534828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.534828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.534828 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -243.675 Base-Backbone interact. energy: -0.853 local terms energy: -260.644963 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -74.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -792.725398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.725398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.725398 (E_RNA) where: Base-Base interactions energy: -554.430 where: short stacking energy: -221.243 Base-Backbone interact. energy: -0.650 local terms energy: -237.644767 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -64.412 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -711.556782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.556782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.556782 (E_RNA) where: Base-Base interactions energy: -481.428 where: short stacking energy: -210.027 Base-Backbone interact. energy: -0.385 local terms energy: -229.743259 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -59.501 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: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -676.096663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.096663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.096663 (E_RNA) where: Base-Base interactions energy: -468.200 where: short stacking energy: -202.216 Base-Backbone interact. energy: 4.977 local terms energy: -212.874061 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -531.129406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.129406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.129406 (E_RNA) where: Base-Base interactions energy: -335.009 where: short stacking energy: -169.762 Base-Backbone interact. energy: 0.586 local terms energy: -196.706729 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -447.193459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.193459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.193459 (E_RNA) where: Base-Base interactions energy: -275.786 where: short stacking energy: -138.363 Base-Backbone interact. energy: 0.475 local terms energy: -171.882566 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -350.505186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.505186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.505186 (E_RNA) where: Base-Base interactions energy: -185.640 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.288 local terms energy: -164.577089 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -322.506087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.506087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.506087 (E_RNA) where: Base-Base interactions energy: -156.760 where: short stacking energy: -95.140 Base-Backbone interact. energy: 0.066 local terms energy: -165.812358 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -11.529 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -939.552613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.552613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.552613 (E_RNA) where: Base-Base interactions energy: -655.586 where: short stacking energy: -285.526 Base-Backbone interact. energy: -0.344 local terms energy: -283.623039 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -81.780 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -843.611205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.611205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.611205 (E_RNA) where: Base-Base interactions energy: -570.426 where: short stacking energy: -253.727 Base-Backbone interact. energy: -0.862 local terms energy: -272.323334 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -68.137 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -801.853431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.853431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.853431 (E_RNA) where: Base-Base interactions energy: -550.526 where: short stacking energy: -246.271 Base-Backbone interact. energy: 0.085 local terms energy: -251.412816 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -793.990779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.990779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.990779 (E_RNA) where: Base-Base interactions energy: -565.035 where: short stacking energy: -207.102 Base-Backbone interact. energy: -0.838 local terms energy: -228.118127 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -720.083252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.083252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.083252 (E_RNA) where: Base-Base interactions energy: -486.881 where: short stacking energy: -216.728 Base-Backbone interact. energy: -0.537 local terms energy: -232.665333 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -689.469742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.469742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.469742 (E_RNA) where: Base-Base interactions energy: -463.594 where: short stacking energy: -207.146 Base-Backbone interact. energy: -0.297 local terms energy: -225.578518 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -54.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -546.049223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049223 (E_RNA) where: Base-Base interactions energy: -363.406 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.201 local terms energy: -182.441999 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -34.915 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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -437.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.287452 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.597 local terms energy: -167.746690 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -348.642215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.642215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.642215 (E_RNA) where: Base-Base interactions energy: -171.411 where: short stacking energy: -100.302 Base-Backbone interact. energy: -1.063 local terms energy: -176.168736 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -8.965 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: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -305.895375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.895375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.895375 (E_RNA) where: Base-Base interactions energy: -161.001 where: short stacking energy: -85.310 Base-Backbone interact. energy: -0.673 local terms energy: -144.221360 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -940.006985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.006985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.006985 (E_RNA) where: Base-Base interactions energy: -656.051 where: short stacking energy: -283.099 Base-Backbone interact. energy: -0.902 local terms energy: -283.053968 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -83.496 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -852.438370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.438370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.438370 (E_RNA) where: Base-Base interactions energy: -583.071 where: short stacking energy: -268.590 Base-Backbone interact. energy: 4.163 local terms energy: -273.530710 where: bonds (distance) C4'-P energy: -50.860 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -78.707 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -824.795787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.795787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.795787 (E_RNA) where: Base-Base interactions energy: -564.451 where: short stacking energy: -264.368 Base-Backbone interact. energy: -0.031 local terms energy: -260.313707 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -79.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -765.595189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.595189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.595189 (E_RNA) where: Base-Base interactions energy: -543.506 where: short stacking energy: -206.339 Base-Backbone interact. energy: -0.437 local terms energy: -221.651699 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -763.159481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.159481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.159481 (E_RNA) where: Base-Base interactions energy: -515.380 where: short stacking energy: -252.599 Base-Backbone interact. energy: -0.168 local terms energy: -247.610998 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -682.248390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.248390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.248390 (E_RNA) where: Base-Base interactions energy: -470.347 where: short stacking energy: -217.580 Base-Backbone interact. energy: -0.483 local terms energy: -211.418696 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -545.262236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.262236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262236 (E_RNA) where: Base-Base interactions energy: -354.845 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.174 local terms energy: -190.243438 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -499.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.587365 (E_RNA) where: Base-Base interactions energy: -312.358 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.260 local terms energy: -186.969156 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -347.885810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.885810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.885810 (E_RNA) where: Base-Base interactions energy: -176.789 where: short stacking energy: -103.450 Base-Backbone interact. energy: -1.344 local terms energy: -169.753459 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -332.577307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.577307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.577307 (E_RNA) where: Base-Base interactions energy: -172.652 where: short stacking energy: -105.044 Base-Backbone interact. energy: 4.271 local terms energy: -164.196213 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -903.628124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.628124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.628124 (E_RNA) where: Base-Base interactions energy: -628.037 where: short stacking energy: -271.722 Base-Backbone interact. energy: -0.686 local terms energy: -274.905315 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -847.750441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.750441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.750441 (E_RNA) where: Base-Base interactions energy: -587.783 where: short stacking energy: -253.132 Base-Backbone interact. energy: 0.239 local terms energy: -260.206658 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -818.421521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.421521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.421521 (E_RNA) where: Base-Base interactions energy: -557.584 where: short stacking energy: -262.457 Base-Backbone interact. energy: -1.142 local terms energy: -259.695317 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -75.727 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -744.630475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.630475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.630475 (E_RNA) where: Base-Base interactions energy: -498.952 where: short stacking energy: -231.789 Base-Backbone interact. energy: -0.808 local terms energy: -244.870852 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -73.303 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: 193 Temperature: 1.100000 Total energy: -737.892238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.892238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.892238 (E_RNA) where: Base-Base interactions energy: -516.080 where: short stacking energy: -203.728 Base-Backbone interact. energy: -2.229 local terms energy: -219.583504 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -35.166 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -705.032799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.032799 (E_RNA) where: Base-Base interactions energy: -476.511 where: short stacking energy: -220.256 Base-Backbone interact. energy: -2.317 local terms energy: -226.204976 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -62.821 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -563.697121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.697121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.697121 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -170.936 Base-Backbone interact. energy: -1.231 local terms energy: -209.644666 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -488.527515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.527515 (E_RNA) where: Base-Base interactions energy: -320.294 where: short stacking energy: -149.853 Base-Backbone interact. energy: 1.466 local terms energy: -169.699865 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -29.086 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -322.254300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.254300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254300 (E_RNA) where: Base-Base interactions energy: -157.420 where: short stacking energy: -94.679 Base-Backbone interact. energy: -1.022 local terms energy: -163.812099 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -311.930282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.930282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.930282 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -80.420 Base-Backbone interact. energy: -0.671 local terms energy: -160.804367 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -898.008065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.008065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.008065 (E_RNA) where: Base-Base interactions energy: -618.821 where: short stacking energy: -258.778 Base-Backbone interact. energy: -1.438 local terms energy: -277.748729 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -76.602 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -866.657088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.657088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.657088 (E_RNA) where: Base-Base interactions energy: -597.351 where: short stacking energy: -249.682 Base-Backbone interact. energy: -0.766 local terms energy: -268.540372 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -822.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.683022 (E_RNA) where: Base-Base interactions energy: -548.760 where: short stacking energy: -246.030 Base-Backbone interact. energy: -0.309 local terms energy: -273.614596 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -76.913 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -740.201612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.201612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.201612 (E_RNA) where: Base-Base interactions energy: -490.874 where: short stacking energy: -231.226 Base-Backbone interact. energy: 0.150 local terms energy: -249.477910 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -66.542 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -714.265861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.265861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.265861 (E_RNA) where: Base-Base interactions energy: -474.900 where: short stacking energy: -227.672 Base-Backbone interact. energy: -0.570 local terms energy: -238.795866 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -685.263931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.263931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.263931 (E_RNA) where: Base-Base interactions energy: -460.354 where: short stacking energy: -187.597 Base-Backbone interact. energy: -0.663 local terms energy: -224.247111 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -31.868 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -576.550973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.550973 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -163.667 Base-Backbone interact. energy: 2.199 local terms energy: -199.964836 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.088 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -514.491584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.491584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491584 (E_RNA) where: Base-Base interactions energy: -332.401 where: short stacking energy: -155.036 Base-Backbone interact. energy: 1.219 local terms energy: -183.309625 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -27.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -306.443822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.443822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.443822 (E_RNA) where: Base-Base interactions energy: -145.351 where: short stacking energy: -81.561 Base-Backbone interact. energy: -1.233 local terms energy: -159.859701 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -317.461212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.461212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.461212 (E_RNA) where: Base-Base interactions energy: -162.759 where: short stacking energy: -96.943 Base-Backbone interact. energy: -1.438 local terms energy: -153.264594 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -7.433 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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -909.218468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.218468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.218468 (E_RNA) where: Base-Base interactions energy: -635.529 where: short stacking energy: -265.763 Base-Backbone interact. energy: -0.413 local terms energy: -273.275955 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -873.278485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.278485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.278485 (E_RNA) where: Base-Base interactions energy: -604.220 where: short stacking energy: -267.648 Base-Backbone interact. energy: -0.016 local terms energy: -269.043144 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -820.148232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.148232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.148232 (E_RNA) where: Base-Base interactions energy: -550.493 where: short stacking energy: -238.962 Base-Backbone interact. energy: -0.003 local terms energy: -269.652461 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -53.717 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -727.866163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.866163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.866163 (E_RNA) where: Base-Base interactions energy: -488.869 where: short stacking energy: -220.159 Base-Backbone interact. energy: -0.537 local terms energy: -238.459645 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -71.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -732.285659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.285659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.285659 (E_RNA) where: Base-Base interactions energy: -488.907 where: short stacking energy: -224.047 Base-Backbone interact. energy: -0.687 local terms energy: -242.692267 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -704.279534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.279534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.279534 (E_RNA) where: Base-Base interactions energy: -477.838 where: short stacking energy: -201.249 Base-Backbone interact. energy: -0.190 local terms energy: -226.251218 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -36.861 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -625.147130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.147130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.147130 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -199.690 Base-Backbone interact. energy: -0.284 local terms energy: -209.818740 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.812 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: 195 Temperature: 1.250000 Total energy: -466.193325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.193325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.193325 (E_RNA) where: Base-Base interactions energy: -277.892 where: short stacking energy: -119.106 Base-Backbone interact. energy: 0.419 local terms energy: -188.721059 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -51.059 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -316.913885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.913885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.913885 (E_RNA) where: Base-Base interactions energy: -164.696 where: short stacking energy: -94.707 Base-Backbone interact. energy: -1.750 local terms energy: -150.468507 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -301.558794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.558794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.558794 (E_RNA) where: Base-Base interactions energy: -145.816 where: short stacking energy: -72.905 Base-Backbone interact. energy: 1.295 local terms energy: -157.038223 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -914.070298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.070298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.070298 (E_RNA) where: Base-Base interactions energy: -631.905 where: short stacking energy: -264.433 Base-Backbone interact. energy: 2.614 local terms energy: -284.779985 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -881.991073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.991073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.991073 (E_RNA) where: Base-Base interactions energy: -604.617 where: short stacking energy: -271.516 Base-Backbone interact. energy: -0.818 local terms energy: -276.556294 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -75.604 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -828.355764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.355764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.355764 (E_RNA) where: Base-Base interactions energy: -561.114 where: short stacking energy: -265.022 Base-Backbone interact. energy: 0.075 local terms energy: -267.316722 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -80.253 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -733.951828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.951828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.951828 (E_RNA) where: Base-Base interactions energy: -493.819 where: short stacking energy: -217.388 Base-Backbone interact. energy: -0.224 local terms energy: -239.909080 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -37.866 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -729.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.981252 (E_RNA) where: Base-Base interactions energy: -493.216 where: short stacking energy: -211.505 Base-Backbone interact. energy: -0.286 local terms energy: -236.479430 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -56.481 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -709.496747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.496747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.496747 (E_RNA) where: Base-Base interactions energy: -468.846 where: short stacking energy: -204.938 Base-Backbone interact. energy: -1.283 local terms energy: -239.367805 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -602.494516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494516 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -169.762 Base-Backbone interact. energy: 0.644 local terms energy: -201.449521 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -45.230 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: 196 Temperature: 1.250000 Total energy: -475.150701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.150701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.150701 (E_RNA) where: Base-Base interactions energy: -306.883 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.243 local terms energy: -168.024028 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -335.758336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.758336 (E_RNA) where: Base-Base interactions energy: -168.983 where: short stacking energy: -107.488 Base-Backbone interact. energy: 1.251 local terms energy: -168.026933 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -325.076750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.076750 (E_RNA) where: Base-Base interactions energy: -163.806 where: short stacking energy: -99.052 Base-Backbone interact. energy: -0.101 local terms energy: -161.170203 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -933.484100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.484100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.484100 (E_RNA) where: Base-Base interactions energy: -651.920 where: short stacking energy: -271.633 Base-Backbone interact. energy: 0.563 local terms energy: -282.127488 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -84.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -865.362674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.362674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.362674 (E_RNA) where: Base-Base interactions energy: -600.701 where: short stacking energy: -253.506 Base-Backbone interact. energy: -1.697 local terms energy: -262.965446 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -73.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -831.159471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.159471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.159471 (E_RNA) where: Base-Base interactions energy: -572.751 where: short stacking energy: -253.324 Base-Backbone interact. energy: -1.384 local terms energy: -257.024997 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -72.769 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -757.637050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.637050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.637050 (E_RNA) where: Base-Base interactions energy: -523.047 where: short stacking energy: -225.852 Base-Backbone interact. energy: -0.727 local terms energy: -233.862955 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -747.839928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.839928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.839928 (E_RNA) where: Base-Base interactions energy: -494.982 where: short stacking energy: -225.714 Base-Backbone interact. energy: 0.083 local terms energy: -252.940566 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -73.620 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -703.158296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.158296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.158296 (E_RNA) where: Base-Base interactions energy: -485.838 where: short stacking energy: -215.819 Base-Backbone interact. energy: -0.898 local terms energy: -216.422089 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -59.117 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -577.172331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172331 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -169.278 Base-Backbone interact. energy: 2.103 local terms energy: -206.026661 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -54.001 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -40.641 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -510.028095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.028095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.028095 (E_RNA) where: Base-Base interactions energy: -300.780 where: short stacking energy: -155.732 Base-Backbone interact. energy: -1.905 local terms energy: -207.342369 where: bonds (distance) C4'-P energy: -52.417 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -347.163516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.163516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.163516 (E_RNA) where: Base-Base interactions energy: -201.623 where: short stacking energy: -107.881 Base-Backbone interact. energy: 5.415 local terms energy: -150.954868 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -308.302242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.302242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.302242 (E_RNA) where: Base-Base interactions energy: -160.429 where: short stacking energy: -95.641 Base-Backbone interact. energy: -1.261 local terms energy: -146.612873 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -12.702 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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -921.367903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.367903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.367903 (E_RNA) where: Base-Base interactions energy: -638.298 where: short stacking energy: -282.391 Base-Backbone interact. energy: -1.506 local terms energy: -281.563302 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -81.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -883.316568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.316568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.316568 (E_RNA) where: Base-Base interactions energy: -610.407 where: short stacking energy: -271.449 Base-Backbone interact. energy: -0.203 local terms energy: -272.706039 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -833.055103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.055103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.055103 (E_RNA) where: Base-Base interactions energy: -560.632 where: short stacking energy: -251.051 Base-Backbone interact. energy: -0.300 local terms energy: -272.123026 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -78.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -773.940611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.940611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.940611 (E_RNA) where: Base-Base interactions energy: -516.146 where: short stacking energy: -224.630 Base-Backbone interact. energy: 4.061 local terms energy: -261.855714 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -726.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.420847 (E_RNA) where: Base-Base interactions energy: -481.159 where: short stacking energy: -213.810 Base-Backbone interact. energy: -0.487 local terms energy: -244.774297 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -37.932 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -69.141 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -756.920825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.920825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.920825 (E_RNA) where: Base-Base interactions energy: -514.906 where: short stacking energy: -226.196 Base-Backbone interact. energy: -0.596 local terms energy: -241.418796 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -598.293342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293342 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.730 local terms energy: -196.344914 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -38.090 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -494.777864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.777864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.777864 (E_RNA) where: Base-Base interactions energy: -319.910 where: short stacking energy: -144.979 Base-Backbone interact. energy: 0.755 local terms energy: -175.623796 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -328.805503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.805503 (E_RNA) where: Base-Base interactions energy: -172.409 where: short stacking energy: -95.059 Base-Backbone interact. energy: -0.471 local terms energy: -155.925904 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -341.733101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.733101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.733101 (E_RNA) where: Base-Base interactions energy: -194.297 where: short stacking energy: -102.338 Base-Backbone interact. energy: -0.555 local terms energy: -146.881053 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -917.824274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.824274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.824274 (E_RNA) where: Base-Base interactions energy: -653.034 where: short stacking energy: -284.928 Base-Backbone interact. energy: -0.147 local terms energy: -264.643539 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -55.066 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -81.033 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: 199 Temperature: 0.950000 Total energy: -860.788163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.788163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.788163 (E_RNA) where: Base-Base interactions energy: -587.746 where: short stacking energy: -249.150 Base-Backbone interact. energy: -0.174 local terms energy: -272.867730 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -823.530864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.530864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.530864 (E_RNA) where: Base-Base interactions energy: -546.690 where: short stacking energy: -238.994 Base-Backbone interact. energy: -0.555 local terms energy: -276.285673 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -73.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -775.473946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.473946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.473946 (E_RNA) where: Base-Base interactions energy: -536.036 where: short stacking energy: -222.749 Base-Backbone interact. energy: 1.189 local terms energy: -240.626947 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -721.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.917051 (E_RNA) where: Base-Base interactions energy: -496.297 where: short stacking energy: -214.478 Base-Backbone interact. energy: -0.723 local terms energy: -224.897009 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -26.164 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -712.857470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.857470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.857470 (E_RNA) where: Base-Base interactions energy: -464.954 where: short stacking energy: -196.682 Base-Backbone interact. energy: 0.065 local terms energy: -247.968703 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -56.907 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -660.946243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.946243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.946243 (E_RNA) where: Base-Base interactions energy: -442.219 where: short stacking energy: -185.783 Base-Backbone interact. energy: -1.035 local terms energy: -217.692624 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -52.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -492.857650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857650 (E_RNA) where: Base-Base interactions energy: -317.233 where: short stacking energy: -138.410 Base-Backbone interact. energy: 0.711 local terms energy: -176.335238 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -23.423 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: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -322.186520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186520 (E_RNA) where: Base-Base interactions energy: -152.179 where: short stacking energy: -89.182 Base-Backbone interact. energy: -1.431 local terms energy: -168.576432 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -7.404 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -280.444793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.444793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.444793 (E_RNA) where: Base-Base interactions energy: -144.141 where: short stacking energy: -84.762 Base-Backbone interact. energy: 4.674 local terms energy: -140.978022 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -915.979885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.979885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.979885 (E_RNA) where: Base-Base interactions energy: -641.463 where: short stacking energy: -263.775 Base-Backbone interact. energy: -1.020 local terms energy: -273.496973 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -78.552 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: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -901.387871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.387871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.387871 (E_RNA) where: Base-Base interactions energy: -621.428 where: short stacking energy: -269.591 Base-Backbone interact. energy: 1.355 local terms energy: -281.314717 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -42.700 tors. eta vs tors. theta energy: -80.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -807.606905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.606905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.606905 (E_RNA) where: Base-Base interactions energy: -553.871 where: short stacking energy: -248.949 Base-Backbone interact. energy: 0.805 local terms energy: -254.541251 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -69.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -786.581438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.581438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.581438 (E_RNA) where: Base-Base interactions energy: -553.217 where: short stacking energy: -221.266 Base-Backbone interact. energy: 0.141 local terms energy: -233.505365 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -692.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.323039 (E_RNA) where: Base-Base interactions energy: -464.113 where: short stacking energy: -195.950 Base-Backbone interact. energy: -0.302 local terms energy: -227.908402 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -57.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -664.367090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.367090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.367090 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -194.507 Base-Backbone interact. energy: -0.817 local terms energy: -225.896158 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -659.960979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.960979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.960979 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -195.945 Base-Backbone interact. energy: -0.222 local terms energy: -215.468944 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -53.051 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: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -537.384106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384106 (E_RNA) where: Base-Base interactions energy: -331.542 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.680 local terms energy: -205.161967 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -358.134996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.134996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134996 (E_RNA) where: Base-Base interactions energy: -200.310 where: short stacking energy: -109.392 Base-Backbone interact. energy: 3.615 local terms energy: -161.440039 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -273.049291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.049291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.049291 (E_RNA) where: Base-Base interactions energy: -138.815 where: short stacking energy: -72.006 Base-Backbone interact. energy: -1.158 local terms energy: -133.075621 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -0.348 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -916.165722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.165722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.165722 (E_RNA) where: Base-Base interactions energy: -642.474 where: short stacking energy: -282.034 Base-Backbone interact. energy: -0.263 local terms energy: -273.429025 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -85.013 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -887.706391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.706391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.706391 (E_RNA) where: Base-Base interactions energy: -622.511 where: short stacking energy: -274.909 Base-Backbone interact. energy: -0.262 local terms energy: -264.932886 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -76.871 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -816.134737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.134737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.134737 (E_RNA) where: Base-Base interactions energy: -542.160 where: short stacking energy: -243.838 Base-Backbone interact. energy: -0.780 local terms energy: -273.195029 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -806.697111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.697111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.697111 (E_RNA) where: Base-Base interactions energy: -565.619 where: short stacking energy: -213.891 Base-Backbone interact. energy: 1.876 local terms energy: -242.953953 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -727.788047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.788047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.788047 (E_RNA) where: Base-Base interactions energy: -495.212 where: short stacking energy: -228.950 Base-Backbone interact. energy: -1.018 local terms energy: -231.557497 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -675.777466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.777466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.777466 (E_RNA) where: Base-Base interactions energy: -452.754 where: short stacking energy: -195.372 Base-Backbone interact. energy: 0.376 local terms energy: -223.399717 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -51.262 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: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -674.838904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.838904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.838904 (E_RNA) where: Base-Base interactions energy: -472.727 where: short stacking energy: -211.059 Base-Backbone interact. energy: -1.911 local terms energy: -200.201458 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -30.512 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -486.415415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415415 (E_RNA) where: Base-Base interactions energy: -292.725 where: short stacking energy: -129.079 Base-Backbone interact. energy: -0.549 local terms energy: -193.141203 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -371.794521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.794521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.794521 (E_RNA) where: Base-Base interactions energy: -204.748 where: short stacking energy: -105.746 Base-Backbone interact. energy: 3.986 local terms energy: -171.033140 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -304.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.473997 (E_RNA) where: Base-Base interactions energy: -171.609 where: short stacking energy: -99.286 Base-Backbone interact. energy: -2.492 local terms energy: -130.373377 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -17.911 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -935.233167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.233167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.233167 (E_RNA) where: Base-Base interactions energy: -648.091 where: short stacking energy: -278.093 Base-Backbone interact. energy: -0.950 local terms energy: -286.192591 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -858.717334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.717334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.717334 (E_RNA) where: Base-Base interactions energy: -586.489 where: short stacking energy: -262.004 Base-Backbone interact. energy: -2.109 local terms energy: -270.120200 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -59.040 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -818.398821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.398821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.398821 (E_RNA) where: Base-Base interactions energy: -568.413 where: short stacking energy: -253.756 Base-Backbone interact. energy: -0.950 local terms energy: -249.036224 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -74.548 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: 202 Temperature: 1.050000 Total energy: -755.825250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.825250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.825250 (E_RNA) where: Base-Base interactions energy: -517.293 where: short stacking energy: -211.652 Base-Backbone interact. energy: 0.544 local terms energy: -239.076696 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -720.701765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.701765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.701765 (E_RNA) where: Base-Base interactions energy: -474.552 where: short stacking energy: -194.054 Base-Backbone interact. energy: -0.072 local terms energy: -246.078129 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -65.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -688.097760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.097760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.097760 (E_RNA) where: Base-Base interactions energy: -458.950 where: short stacking energy: -200.371 Base-Backbone interact. energy: -0.167 local terms energy: -228.981034 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -684.033940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.033940 (E_RNA) where: Base-Base interactions energy: -459.206 where: short stacking energy: -193.096 Base-Backbone interact. energy: 0.807 local terms energy: -225.634910 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -499.307174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307174 (E_RNA) where: Base-Base interactions energy: -312.315 where: short stacking energy: -139.185 Base-Backbone interact. energy: -1.355 local terms energy: -185.636907 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -334.530869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.530869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.530869 (E_RNA) where: Base-Base interactions energy: -183.462 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.542 local terms energy: -150.527280 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -331.683350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.683350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.683350 (E_RNA) where: Base-Base interactions energy: -201.921 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.216 local terms energy: -129.546390 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -925.901600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.901600 (E_RNA) where: Base-Base interactions energy: -639.918 where: short stacking energy: -287.009 Base-Backbone interact. energy: -0.862 local terms energy: -285.120822 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -85.353 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: 203 Temperature: 0.950000 Total energy: -838.891028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.891028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.891028 (E_RNA) where: Base-Base interactions energy: -584.671 where: short stacking energy: -250.595 Base-Backbone interact. energy: -0.291 local terms energy: -253.928449 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -800.924697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.924697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.924697 (E_RNA) where: Base-Base interactions energy: -539.780 where: short stacking energy: -235.658 Base-Backbone interact. energy: -1.271 local terms energy: -259.873240 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -761.473418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.473418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.473418 (E_RNA) where: Base-Base interactions energy: -531.107 where: short stacking energy: -224.397 Base-Backbone interact. energy: 1.670 local terms energy: -232.035728 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -42.343 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -717.588718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.588718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.588718 (E_RNA) where: Base-Base interactions energy: -464.565 where: short stacking energy: -230.039 Base-Backbone interact. energy: 0.522 local terms energy: -253.546159 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -61.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -686.511604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.511604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.511604 (E_RNA) where: Base-Base interactions energy: -464.000 where: short stacking energy: -214.127 Base-Backbone interact. energy: 3.092 local terms energy: -225.603751 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -706.691169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.691169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.691169 (E_RNA) where: Base-Base interactions energy: -466.383 where: short stacking energy: -210.467 Base-Backbone interact. energy: 0.209 local terms energy: -240.517442 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -63.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -508.696475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.696475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.696475 (E_RNA) where: Base-Base interactions energy: -327.227 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.527 local terms energy: -180.941595 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -322.579406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579406 (E_RNA) where: Base-Base interactions energy: -174.043 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.986 local terms energy: -147.550373 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -298.865334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.865334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.865334 (E_RNA) where: Base-Base interactions energy: -121.766 where: short stacking energy: -63.874 Base-Backbone interact. energy: -0.124 local terms energy: -176.975468 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -905.147931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.147931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.147931 (E_RNA) where: Base-Base interactions energy: -622.030 where: short stacking energy: -259.816 Base-Backbone interact. energy: -1.967 local terms energy: -281.151515 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -76.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -829.312319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.312319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.312319 (E_RNA) where: Base-Base interactions energy: -580.835 where: short stacking energy: -243.961 Base-Backbone interact. energy: -0.521 local terms energy: -247.956296 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -63.576 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -824.770635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.770635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.770635 (E_RNA) where: Base-Base interactions energy: -558.750 where: short stacking energy: -248.037 Base-Backbone interact. energy: 1.771 local terms energy: -267.791996 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -750.176585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.176585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.176585 (E_RNA) where: Base-Base interactions energy: -523.456 where: short stacking energy: -204.956 Base-Backbone interact. energy: 0.882 local terms energy: -227.602413 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -57.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -705.901402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.901402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.901402 (E_RNA) where: Base-Base interactions energy: -469.681 where: short stacking energy: -208.789 Base-Backbone interact. energy: -0.970 local terms energy: -235.251029 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -651.853766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.853766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.853766 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -180.362 Base-Backbone interact. energy: -0.538 local terms energy: -219.824278 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -700.475520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.475520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.475520 (E_RNA) where: Base-Base interactions energy: -460.668 where: short stacking energy: -209.495 Base-Backbone interact. energy: 0.633 local terms energy: -240.439973 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -504.661062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.661062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.661062 (E_RNA) where: Base-Base interactions energy: -325.176 where: short stacking energy: -153.382 Base-Backbone interact. energy: 0.055 local terms energy: -179.540160 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -364.545066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.545066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.545066 (E_RNA) where: Base-Base interactions energy: -222.284 where: short stacking energy: -96.282 Base-Backbone interact. energy: 0.543 local terms energy: -142.803552 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -305.809065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.809065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.809065 (E_RNA) where: Base-Base interactions energy: -153.175 where: short stacking energy: -80.272 Base-Backbone interact. energy: 0.018 local terms energy: -152.652206 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -4.867 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -905.451477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.451477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.451477 (E_RNA) where: Base-Base interactions energy: -636.119 where: short stacking energy: -269.496 Base-Backbone interact. energy: -0.639 local terms energy: -268.692611 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -45.212 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -847.507845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.507845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.507845 (E_RNA) where: Base-Base interactions energy: -572.393 where: short stacking energy: -257.698 Base-Backbone interact. energy: -0.323 local terms energy: -274.791684 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -75.892 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -826.244541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.244541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.244541 (E_RNA) where: Base-Base interactions energy: -576.829 where: short stacking energy: -249.061 Base-Backbone interact. energy: -0.247 local terms energy: -249.168349 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -47.282 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -768.517487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.517487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.517487 (E_RNA) where: Base-Base interactions energy: -527.801 where: short stacking energy: -204.609 Base-Backbone interact. energy: 0.166 local terms energy: -240.882038 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -42.950 tors. eta vs tors. theta energy: -54.028 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -724.387636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.387636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.387636 (E_RNA) where: Base-Base interactions energy: -487.149 where: short stacking energy: -229.874 Base-Backbone interact. energy: -0.595 local terms energy: -236.643095 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -703.708640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.708640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.708640 (E_RNA) where: Base-Base interactions energy: -480.886 where: short stacking energy: -227.049 Base-Backbone interact. energy: -0.972 local terms energy: -221.850560 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -26.414 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -650.837964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.837964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.837964 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -196.373 Base-Backbone interact. energy: -2.937 local terms energy: -214.911596 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -55.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -523.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190170 (E_RNA) where: Base-Base interactions energy: -346.401 where: short stacking energy: -147.268 Base-Backbone interact. energy: 2.197 local terms energy: -178.985457 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -325.246509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.246509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246509 (E_RNA) where: Base-Base interactions energy: -184.191 where: short stacking energy: -98.874 Base-Backbone interact. energy: -1.049 local terms energy: -140.005956 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: 9.276 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: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -317.293600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.293600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.293600 (E_RNA) where: Base-Base interactions energy: -184.232 where: short stacking energy: -109.304 Base-Backbone interact. energy: 2.880 local terms energy: -135.941250 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -894.467736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.467736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.467736 (E_RNA) where: Base-Base interactions energy: -625.952 where: short stacking energy: -273.339 Base-Backbone interact. energy: -2.121 local terms energy: -266.395363 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -79.305 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -853.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.801771 (E_RNA) where: Base-Base interactions energy: -581.466 where: short stacking energy: -270.323 Base-Backbone interact. energy: -0.288 local terms energy: -272.047898 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -850.880069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.880069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.880069 (E_RNA) where: Base-Base interactions energy: -608.305 where: short stacking energy: -249.187 Base-Backbone interact. energy: -0.438 local terms energy: -242.137027 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -780.487390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.487390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.487390 (E_RNA) where: Base-Base interactions energy: -548.823 where: short stacking energy: -216.607 Base-Backbone interact. energy: -1.095 local terms energy: -230.568490 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -723.527747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.527747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.527747 (E_RNA) where: Base-Base interactions energy: -491.732 where: short stacking energy: -222.358 Base-Backbone interact. energy: 0.431 local terms energy: -232.227276 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -705.078421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.078421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.078421 (E_RNA) where: Base-Base interactions energy: -468.050 where: short stacking energy: -213.351 Base-Backbone interact. energy: -0.817 local terms energy: -236.210846 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -55.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -590.163940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163940 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -169.348 Base-Backbone interact. energy: -1.462 local terms energy: -199.964489 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -502.874361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.874361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.874361 (E_RNA) where: Base-Base interactions energy: -313.201 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.916 local terms energy: -188.756673 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -35.516 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -352.809892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.809892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.809892 (E_RNA) where: Base-Base interactions energy: -185.432 where: short stacking energy: -90.897 Base-Backbone interact. energy: 2.365 local terms energy: -169.743048 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -326.570455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570455 (E_RNA) where: Base-Base interactions energy: -172.785 where: short stacking energy: -80.463 Base-Backbone interact. energy: -1.037 local terms energy: -152.747957 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -29.303 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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -914.221597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.221597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.221597 (E_RNA) where: Base-Base interactions energy: -645.834 where: short stacking energy: -257.152 Base-Backbone interact. energy: -1.453 local terms energy: -266.934336 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -856.701588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.701588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.701588 (E_RNA) where: Base-Base interactions energy: -589.843 where: short stacking energy: -262.652 Base-Backbone interact. energy: -0.587 local terms energy: -266.271930 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -76.681 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -826.094811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.094811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.094811 (E_RNA) where: Base-Base interactions energy: -563.124 where: short stacking energy: -234.871 Base-Backbone interact. energy: -0.091 local terms energy: -262.880566 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -73.556 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -791.138590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.138590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.138590 (E_RNA) where: Base-Base interactions energy: -546.040 where: short stacking energy: -224.929 Base-Backbone interact. energy: -3.123 local terms energy: -241.975821 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -723.652842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.652842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.652842 (E_RNA) where: Base-Base interactions energy: -501.324 where: short stacking energy: -219.459 Base-Backbone interact. energy: -1.332 local terms energy: -220.997009 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -716.040282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.040282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.040282 (E_RNA) where: Base-Base interactions energy: -473.506 where: short stacking energy: -225.447 Base-Backbone interact. energy: -0.273 local terms energy: -242.261698 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -67.286 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: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -590.444645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.444645 (E_RNA) where: Base-Base interactions energy: -372.792 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.305 local terms energy: -217.348043 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -505.759809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.759809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759809 (E_RNA) where: Base-Base interactions energy: -305.193 where: short stacking energy: -141.344 Base-Backbone interact. energy: 0.178 local terms energy: -200.744511 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -25.946 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -356.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.778239 (E_RNA) where: Base-Base interactions energy: -211.966 where: short stacking energy: -105.616 Base-Backbone interact. energy: 1.952 local terms energy: -146.763938 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -288.879051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.879051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.879051 (E_RNA) where: Base-Base interactions energy: -150.148 where: short stacking energy: -79.950 Base-Backbone interact. energy: -1.168 local terms energy: -137.563084 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -5.625 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -916.893190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.893190 (E_RNA) where: Base-Base interactions energy: -646.194 where: short stacking energy: -266.492 Base-Backbone interact. energy: -0.976 local terms energy: -269.722756 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -860.198445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.198445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.198445 (E_RNA) where: Base-Base interactions energy: -609.436 where: short stacking energy: -267.280 Base-Backbone interact. energy: -0.412 local terms energy: -250.351293 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -71.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -779.806358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.806358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.806358 (E_RNA) where: Base-Base interactions energy: -540.498 where: short stacking energy: -211.730 Base-Backbone interact. energy: 0.225 local terms energy: -239.533251 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -37.008 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -803.401409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.401409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.401409 (E_RNA) where: Base-Base interactions energy: -553.921 where: short stacking energy: -235.976 Base-Backbone interact. energy: -0.591 local terms energy: -248.889204 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -74.035 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -715.018204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.018204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.018204 (E_RNA) where: Base-Base interactions energy: -477.550 where: short stacking energy: -211.042 Base-Backbone interact. energy: -0.318 local terms energy: -237.150242 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -733.188100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.188100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.188100 (E_RNA) where: Base-Base interactions energy: -482.343 where: short stacking energy: -208.943 Base-Backbone interact. energy: -0.150 local terms energy: -250.694936 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -575.860648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860648 (E_RNA) where: Base-Base interactions energy: -356.485 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.027 local terms energy: -219.348823 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -47.588 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: 208 Temperature: 1.250000 Total energy: -508.923352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.923352 (E_RNA) where: Base-Base interactions energy: -309.177 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.261 local terms energy: -199.486036 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -351.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.068649 (E_RNA) where: Base-Base interactions energy: -199.567 where: short stacking energy: -95.367 Base-Backbone interact. energy: 0.497 local terms energy: -151.998416 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -234.170607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.170607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.170607 (E_RNA) where: Base-Base interactions energy: -76.929 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.119 local terms energy: -157.123119 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -27.262 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -930.134739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.134739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.134739 (E_RNA) where: Base-Base interactions energy: -644.376 where: short stacking energy: -280.856 Base-Backbone interact. energy: 2.068 local terms energy: -287.827094 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -86.215 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: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -860.444509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.444509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.444509 (E_RNA) where: Base-Base interactions energy: -599.318 where: short stacking energy: -260.232 Base-Backbone interact. energy: 2.544 local terms energy: -263.670030 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -71.146 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -791.960564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.960564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.960564 (E_RNA) where: Base-Base interactions energy: -562.506 where: short stacking energy: -231.486 Base-Backbone interact. energy: -0.936 local terms energy: -228.518430 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -814.372895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.372895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.372895 (E_RNA) where: Base-Base interactions energy: -566.976 where: short stacking energy: -252.469 Base-Backbone interact. energy: 0.478 local terms energy: -247.874182 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -81.092 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -701.970181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.970181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.970181 (E_RNA) where: Base-Base interactions energy: -470.091 where: short stacking energy: -202.261 Base-Backbone interact. energy: -0.174 local terms energy: -231.705314 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -58.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -727.492223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.492223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.492223 (E_RNA) where: Base-Base interactions energy: -499.014 where: short stacking energy: -209.563 Base-Backbone interact. energy: 0.005 local terms energy: -228.483086 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -55.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -565.398069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398069 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -172.043 Base-Backbone interact. energy: -1.307 local terms energy: -189.483512 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -43.256 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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -513.092892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.092892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.092892 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.319 local terms energy: -194.535393 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -395.773445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.773445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.773445 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -112.650 Base-Backbone interact. energy: 0.559 local terms energy: -166.866062 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -231.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.250065 (E_RNA) where: Base-Base interactions energy: -86.746 where: short stacking energy: -61.640 Base-Backbone interact. energy: -1.701 local terms energy: -142.803483 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: 3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -926.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.468555 (E_RNA) where: Base-Base interactions energy: -649.698 where: short stacking energy: -275.224 Base-Backbone interact. energy: 0.261 local terms energy: -277.031209 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -80.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -874.554301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.554301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.554301 (E_RNA) where: Base-Base interactions energy: -617.969 where: short stacking energy: -270.336 Base-Backbone interact. energy: -0.702 local terms energy: -255.883246 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -76.102 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -836.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.976106 (E_RNA) where: Base-Base interactions energy: -563.578 where: short stacking energy: -267.444 Base-Backbone interact. energy: 0.588 local terms energy: -273.986160 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -79.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -780.353152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.353152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.353152 (E_RNA) where: Base-Base interactions energy: -550.886 where: short stacking energy: -209.854 Base-Backbone interact. energy: 2.043 local terms energy: -231.510153 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -729.210717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.210717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.210717 (E_RNA) where: Base-Base interactions energy: -507.523 where: short stacking energy: -210.938 Base-Backbone interact. energy: -0.525 local terms energy: -221.163335 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -58.196 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: 210 Temperature: 1.150000 Total energy: -694.721455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.721455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.721455 (E_RNA) where: Base-Base interactions energy: -468.871 where: short stacking energy: -212.715 Base-Backbone interact. energy: -0.374 local terms energy: -225.475737 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -560.223054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.223054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223054 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.637 local terms energy: -205.659995 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -31.114 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: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -486.981531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.981531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981531 (E_RNA) where: Base-Base interactions energy: -306.207 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.354 local terms energy: -180.420233 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -412.593491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.593491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.593491 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -112.722 Base-Backbone interact. energy: -0.936 local terms energy: -163.005439 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -221.789762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.789762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.789762 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.542 local terms energy: -139.257615 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: 4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -942.260923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.260923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.260923 (E_RNA) where: Base-Base interactions energy: -651.835 where: short stacking energy: -273.198 Base-Backbone interact. energy: -0.175 local terms energy: -290.250423 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -61.341 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -82.785 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: 211 Temperature: 0.950000 Total energy: -888.692351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.692351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.692351 (E_RNA) where: Base-Base interactions energy: -608.977 where: short stacking energy: -266.067 Base-Backbone interact. energy: -1.242 local terms energy: -278.473250 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -819.044267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.044267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.044267 (E_RNA) where: Base-Base interactions energy: -552.683 where: short stacking energy: -240.730 Base-Backbone interact. energy: -0.380 local terms energy: -265.981741 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -77.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -779.340224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.340224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.340224 (E_RNA) where: Base-Base interactions energy: -551.553 where: short stacking energy: -203.165 Base-Backbone interact. energy: 0.705 local terms energy: -228.492124 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -57.687 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -746.539560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.539560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.539560 (E_RNA) where: Base-Base interactions energy: -489.262 where: short stacking energy: -227.749 Base-Backbone interact. energy: 0.381 local terms energy: -257.658857 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -67.638 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -675.303922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.303922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.303922 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -195.436 Base-Backbone interact. energy: -1.879 local terms energy: -238.034760 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -49.836 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -58.887 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -560.726281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.726281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726281 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -151.357 Base-Backbone interact. energy: -1.234 local terms energy: -187.488511 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -41.706 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -408.213455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.213455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.213455 (E_RNA) where: Base-Base interactions energy: -215.818 where: short stacking energy: -121.603 Base-Backbone interact. energy: -1.030 local terms energy: -191.365325 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -428.663856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.663856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.663856 (E_RNA) where: Base-Base interactions energy: -258.848 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.949 local terms energy: -168.866976 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -39.672 flat angles P-C4'-P energy: -26.654 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: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -222.697890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.697890 (E_RNA) where: Base-Base interactions energy: -72.684 where: short stacking energy: -71.797 Base-Backbone interact. energy: 3.214 local terms energy: -153.227961 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -929.952866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.952866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.952866 (E_RNA) where: Base-Base interactions energy: -639.667 where: short stacking energy: -274.860 Base-Backbone interact. energy: 0.273 local terms energy: -290.559078 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -85.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -868.645061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.645061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.645061 (E_RNA) where: Base-Base interactions energy: -607.666 where: short stacking energy: -270.055 Base-Backbone interact. energy: -0.330 local terms energy: -260.649224 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -834.745962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.745962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.745962 (E_RNA) where: Base-Base interactions energy: -571.655 where: short stacking energy: -263.301 Base-Backbone interact. energy: -0.147 local terms energy: -262.943857 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -75.999 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -784.241331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.241331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.241331 (E_RNA) where: Base-Base interactions energy: -567.071 where: short stacking energy: -206.051 Base-Backbone interact. energy: -2.339 local terms energy: -214.831748 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -57.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -734.792986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.792986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.792986 (E_RNA) where: Base-Base interactions energy: -487.722 where: short stacking energy: -213.083 Base-Backbone interact. energy: -0.362 local terms energy: -246.709185 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -59.538 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -675.622707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.622707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.622707 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -207.927 Base-Backbone interact. energy: -0.470 local terms energy: -232.534184 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -61.281 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: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -574.610046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.610046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.610046 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -164.964 Base-Backbone interact. energy: 0.262 local terms energy: -196.636951 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -360.555670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.555670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.555670 (E_RNA) where: Base-Base interactions energy: -198.082 where: short stacking energy: -132.037 Base-Backbone interact. energy: 3.363 local terms energy: -165.836253 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -19.543 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: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -415.508912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.508912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.508912 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -122.985 Base-Backbone interact. energy: 0.918 local terms energy: -172.621592 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -234.826125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.826125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.826125 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.431 local terms energy: -144.334903 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: 2.544 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -925.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.735713 (E_RNA) where: Base-Base interactions energy: -643.982 where: short stacking energy: -266.176 Base-Backbone interact. energy: -1.450 local terms energy: -280.304325 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -879.733399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.733399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.733399 (E_RNA) where: Base-Base interactions energy: -611.502 where: short stacking energy: -273.033 Base-Backbone interact. energy: -0.484 local terms energy: -267.747741 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -43.595 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -834.715984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.715984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.715984 (E_RNA) where: Base-Base interactions energy: -564.413 where: short stacking energy: -253.886 Base-Backbone interact. energy: -0.107 local terms energy: -270.196654 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -58.490 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -79.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -752.602201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.602201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.602201 (E_RNA) where: Base-Base interactions energy: -510.433 where: short stacking energy: -206.555 Base-Backbone interact. energy: -3.231 local terms energy: -238.938712 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -746.235631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.235631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.235631 (E_RNA) where: Base-Base interactions energy: -509.240 where: short stacking energy: -235.880 Base-Backbone interact. energy: -1.655 local terms energy: -235.340395 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -686.263092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.263092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.263092 (E_RNA) where: Base-Base interactions energy: -456.390 where: short stacking energy: -199.225 Base-Backbone interact. energy: -0.192 local terms energy: -229.681802 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -573.327892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327892 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.212 local terms energy: -196.987321 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -35.957 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: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -445.861269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.861269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861269 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -135.785 Base-Backbone interact. energy: -1.618 local terms energy: -198.934662 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -24.074 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: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -320.835269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.835269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.835269 (E_RNA) where: Base-Base interactions energy: -175.665 where: short stacking energy: -109.003 Base-Backbone interact. energy: -1.655 local terms energy: -143.515750 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -11.144 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: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -216.467128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.467128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.467128 (E_RNA) where: Base-Base interactions energy: -81.435 where: short stacking energy: -63.757 Base-Backbone interact. energy: -0.654 local terms energy: -134.378498 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -913.484308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.484308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.484308 (E_RNA) where: Base-Base interactions energy: -636.257 where: short stacking energy: -272.709 Base-Backbone interact. energy: -1.015 local terms energy: -276.212216 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -877.613471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.613471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.613471 (E_RNA) where: Base-Base interactions energy: -614.424 where: short stacking energy: -262.910 Base-Backbone interact. energy: 1.127 local terms energy: -264.315627 where: bonds (distance) C4'-P energy: -51.346 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -58.681 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -70.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -825.519433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.519433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.519433 (E_RNA) where: Base-Base interactions energy: -559.915 where: short stacking energy: -250.004 Base-Backbone interact. energy: -0.171 local terms energy: -265.433833 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -775.543555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.543555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.543555 (E_RNA) where: Base-Base interactions energy: -533.691 where: short stacking energy: -227.241 Base-Backbone interact. energy: -2.651 local terms energy: -239.201429 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -67.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -678.491724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.491724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.491724 (E_RNA) where: Base-Base interactions energy: -460.993 where: short stacking energy: -213.769 Base-Backbone interact. energy: -0.154 local terms energy: -217.345241 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -748.230826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.230826 (E_RNA) where: Base-Base interactions energy: -518.058 where: short stacking energy: -218.800 Base-Backbone interact. energy: -0.834 local terms energy: -229.339138 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -65.942 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -586.557282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.557282 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.131 local terms energy: -195.840189 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -442.779005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.779005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.779005 (E_RNA) where: Base-Base interactions energy: -271.295 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.552 local terms energy: -170.932775 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -330.063299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.063299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.063299 (E_RNA) where: Base-Base interactions energy: -171.769 where: short stacking energy: -92.245 Base-Backbone interact. energy: -1.142 local terms energy: -157.151696 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -233.649751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.649751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.649751 (E_RNA) where: Base-Base interactions energy: -80.608 where: short stacking energy: -77.180 Base-Backbone interact. energy: -0.417 local terms energy: -152.624264 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: 2.523 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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -902.490803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.490803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.490803 (E_RNA) where: Base-Base interactions energy: -624.088 where: short stacking energy: -263.316 Base-Backbone interact. energy: -0.045 local terms energy: -278.357184 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -42.013 tors. eta vs tors. theta energy: -83.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -850.722013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.722013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.722013 (E_RNA) where: Base-Base interactions energy: -575.024 where: short stacking energy: -271.869 Base-Backbone interact. energy: -0.214 local terms energy: -275.484075 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -78.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -862.568355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.568355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.568355 (E_RNA) where: Base-Base interactions energy: -601.569 where: short stacking energy: -257.214 Base-Backbone interact. energy: 0.825 local terms energy: -261.824645 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -72.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -758.460417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.460417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.460417 (E_RNA) where: Base-Base interactions energy: -533.074 where: short stacking energy: -216.411 Base-Backbone interact. energy: -2.778 local terms energy: -222.609131 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -690.265048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.265048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.265048 (E_RNA) where: Base-Base interactions energy: -457.002 where: short stacking energy: -204.352 Base-Backbone interact. energy: -1.102 local terms energy: -232.160986 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -764.942743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.942743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.942743 (E_RNA) where: Base-Base interactions energy: -524.403 where: short stacking energy: -230.710 Base-Backbone interact. energy: -0.601 local terms energy: -239.939238 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -590.082636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082636 (E_RNA) where: Base-Base interactions energy: -397.994 where: short stacking energy: -176.717 Base-Backbone interact. energy: -1.084 local terms energy: -191.004363 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -439.377226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.377226 (E_RNA) where: Base-Base interactions energy: -271.550 where: short stacking energy: -135.047 Base-Backbone interact. energy: 2.410 local terms energy: -170.236364 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -9.164 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -342.336240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.336240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.336240 (E_RNA) where: Base-Base interactions energy: -175.167 where: short stacking energy: -103.926 Base-Backbone interact. energy: -1.603 local terms energy: -165.566025 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -234.967102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.967102 (E_RNA) where: Base-Base interactions energy: -85.274 where: short stacking energy: -75.574 Base-Backbone interact. energy: -0.917 local terms energy: -148.775543 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -878.451890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.451890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.451890 (E_RNA) where: Base-Base interactions energy: -600.328 where: short stacking energy: -274.256 Base-Backbone interact. energy: -1.519 local terms energy: -276.604794 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -53.135 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -82.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -877.877914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.877914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.877914 (E_RNA) where: Base-Base interactions energy: -597.540 where: short stacking energy: -260.474 Base-Backbone interact. energy: 0.779 local terms energy: -281.116737 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -59.713 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -76.363 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -859.778402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.778402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.778402 (E_RNA) where: Base-Base interactions energy: -595.422 where: short stacking energy: -257.350 Base-Backbone interact. energy: -0.891 local terms energy: -263.465500 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -777.734588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.734588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.734588 (E_RNA) where: Base-Base interactions energy: -535.132 where: short stacking energy: -217.490 Base-Backbone interact. energy: -0.269 local terms energy: -242.333659 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -762.988375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.988375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.988375 (E_RNA) where: Base-Base interactions energy: -527.051 where: short stacking energy: -221.905 Base-Backbone interact. energy: -0.975 local terms energy: -234.963317 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -68.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -712.474534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.474534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.474534 (E_RNA) where: Base-Base interactions energy: -468.948 where: short stacking energy: -225.556 Base-Backbone interact. energy: -0.249 local terms energy: -243.277655 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -67.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -572.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619323 (E_RNA) where: Base-Base interactions energy: -367.938 where: short stacking energy: -159.154 Base-Backbone interact. energy: -1.412 local terms energy: -203.270031 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -451.408428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.408428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.408428 (E_RNA) where: Base-Base interactions energy: -273.008 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.514 local terms energy: -177.886946 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -341.269238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.269238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.269238 (E_RNA) where: Base-Base interactions energy: -171.975 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.482 local terms energy: -168.811664 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -246.208748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.208748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.208748 (E_RNA) where: Base-Base interactions energy: -115.728 where: short stacking energy: -88.685 Base-Backbone interact. energy: 5.102 local terms energy: -135.582686 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -867.857256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.857256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.857256 (E_RNA) where: Base-Base interactions energy: -575.267 where: short stacking energy: -258.053 Base-Backbone interact. energy: -1.299 local terms energy: -291.291654 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -83.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -868.173652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.173652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.173652 (E_RNA) where: Base-Base interactions energy: -606.821 where: short stacking energy: -265.304 Base-Backbone interact. energy: -1.077 local terms energy: -260.275761 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -73.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -846.549782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.549782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.549782 (E_RNA) where: Base-Base interactions energy: -588.091 where: short stacking energy: -238.293 Base-Backbone interact. energy: -0.728 local terms energy: -257.730728 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -57.764 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -782.683765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.683765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.683765 (E_RNA) where: Base-Base interactions energy: -548.870 where: short stacking energy: -220.041 Base-Backbone interact. energy: 0.854 local terms energy: -234.668538 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -747.191308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.191308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.191308 (E_RNA) where: Base-Base interactions energy: -513.942 where: short stacking energy: -205.065 Base-Backbone interact. energy: -0.148 local terms energy: -233.100705 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -689.624079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.624079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.624079 (E_RNA) where: Base-Base interactions energy: -453.574 where: short stacking energy: -201.366 Base-Backbone interact. energy: -0.264 local terms energy: -235.786210 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -588.989405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989405 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.043 local terms energy: -199.974435 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.263 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -454.605150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.605150 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -127.923 Base-Backbone interact. energy: -0.852 local terms energy: -182.377993 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -356.054674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.054674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.054674 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.283 local terms energy: -173.458733 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -213.803007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.803007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.803007 (E_RNA) where: Base-Base interactions energy: -82.519 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.991 local terms energy: -130.292385 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -893.571976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.571976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.571976 (E_RNA) where: Base-Base interactions energy: -616.971 where: short stacking energy: -269.477 Base-Backbone interact. energy: 0.186 local terms energy: -276.786980 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -55.168 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -76.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -847.483017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.483017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.483017 (E_RNA) where: Base-Base interactions energy: -563.857 where: short stacking energy: -250.842 Base-Backbone interact. energy: -0.056 local terms energy: -283.569862 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -83.636 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -857.996741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.996741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.996741 (E_RNA) where: Base-Base interactions energy: -613.536 where: short stacking energy: -256.917 Base-Backbone interact. energy: -3.466 local terms energy: -240.993908 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -760.530213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.530213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.530213 (E_RNA) where: Base-Base interactions energy: -540.755 where: short stacking energy: -203.784 Base-Backbone interact. energy: -2.421 local terms energy: -217.354444 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -737.870655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.870655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.870655 (E_RNA) where: Base-Base interactions energy: -501.428 where: short stacking energy: -229.305 Base-Backbone interact. energy: 0.763 local terms energy: -237.205500 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -72.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -656.106139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.106139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.106139 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -194.723 Base-Backbone interact. energy: -0.763 local terms energy: -248.652005 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -67.106 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: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -546.878447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.878447 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.336 local terms energy: -184.221669 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -40.843 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -433.180358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.180358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.180358 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -123.127 Base-Backbone interact. energy: -1.024 local terms energy: -184.678033 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -16.553 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -394.991935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991935 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.475 local terms energy: -169.907414 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -229.834056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.834056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.834056 (E_RNA) where: Base-Base interactions energy: -85.051 where: short stacking energy: -60.059 Base-Backbone interact. energy: 1.806 local terms energy: -146.589251 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: 4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -897.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.754620 (E_RNA) where: Base-Base interactions energy: -620.979 where: short stacking energy: -264.783 Base-Backbone interact. energy: 0.950 local terms energy: -277.725598 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -873.801550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.801550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.801550 (E_RNA) where: Base-Base interactions energy: -622.693 where: short stacking energy: -252.986 Base-Backbone interact. energy: -0.957 local terms energy: -250.151466 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -63.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -834.539838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.539838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.539838 (E_RNA) where: Base-Base interactions energy: -567.188 where: short stacking energy: -250.217 Base-Backbone interact. energy: -1.665 local terms energy: -265.686361 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -78.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -748.075530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.075530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.075530 (E_RNA) where: Base-Base interactions energy: -522.318 where: short stacking energy: -231.243 Base-Backbone interact. energy: -0.117 local terms energy: -225.640133 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -65.426 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -760.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.689936 (E_RNA) where: Base-Base interactions energy: -523.300 where: short stacking energy: -201.312 Base-Backbone interact. energy: -0.493 local terms energy: -236.897093 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -670.777269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.777269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.777269 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -209.725 Base-Backbone interact. energy: -0.241 local terms energy: -235.260192 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -31.677 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -570.752908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.752908 (E_RNA) where: Base-Base interactions energy: -349.082 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.332 local terms energy: -221.338810 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -437.809455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.809455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.809455 (E_RNA) where: Base-Base interactions energy: -272.446 where: short stacking energy: -121.286 Base-Backbone interact. energy: 0.392 local terms energy: -165.754916 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -50.495 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -408.160476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.160476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.160476 (E_RNA) where: Base-Base interactions energy: -230.439 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.659 local terms energy: -177.062487 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -212.813378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.813378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.813378 (E_RNA) where: Base-Base interactions energy: -92.132 where: short stacking energy: -62.742 Base-Backbone interact. energy: -1.329 local terms energy: -119.352484 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: 5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -917.938166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.938166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.938166 (E_RNA) where: Base-Base interactions energy: -646.652 where: short stacking energy: -272.482 Base-Backbone interact. energy: -0.173 local terms energy: -271.113899 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -886.849524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.849524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.849524 (E_RNA) where: Base-Base interactions energy: -627.380 where: short stacking energy: -278.372 Base-Backbone interact. energy: 1.105 local terms energy: -260.574084 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -76.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -847.174933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.174933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.174933 (E_RNA) where: Base-Base interactions energy: -573.920 where: short stacking energy: -258.207 Base-Backbone interact. energy: -0.712 local terms energy: -272.543099 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -86.182 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -742.619984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.619984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.619984 (E_RNA) where: Base-Base interactions energy: -495.199 where: short stacking energy: -228.303 Base-Backbone interact. energy: -0.430 local terms energy: -246.990852 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -702.671542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.671542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.671542 (E_RNA) where: Base-Base interactions energy: -471.181 where: short stacking energy: -230.309 Base-Backbone interact. energy: 1.073 local terms energy: -232.564327 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -61.460 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -706.427119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.427119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.427119 (E_RNA) where: Base-Base interactions energy: -493.431 where: short stacking energy: -205.011 Base-Backbone interact. energy: -2.242 local terms energy: -210.754023 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -54.229 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -579.401801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401801 (E_RNA) where: Base-Base interactions energy: -363.084 where: short stacking energy: -167.839 Base-Backbone interact. energy: -2.382 local terms energy: -213.936023 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -460.773615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.773615 (E_RNA) where: Base-Base interactions energy: -281.233 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.959 local terms energy: -178.581672 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -226.519881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.519881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.519881 (E_RNA) where: Base-Base interactions energy: -87.837 where: short stacking energy: -59.590 Base-Backbone interact. energy: -0.644 local terms energy: -138.038762 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: 9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -312.191527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.191527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.191527 (E_RNA) where: Base-Base interactions energy: -162.628 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.383 local terms energy: -149.180878 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -912.212755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.212755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.212755 (E_RNA) where: Base-Base interactions energy: -644.092 where: short stacking energy: -272.754 Base-Backbone interact. energy: -2.081 local terms energy: -266.038995 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -78.257 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -880.985407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.985407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.985407 (E_RNA) where: Base-Base interactions energy: -613.525 where: short stacking energy: -258.960 Base-Backbone interact. energy: -1.675 local terms energy: -265.785652 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -69.386 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: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -850.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.754700 (E_RNA) where: Base-Base interactions energy: -575.735 where: short stacking energy: -253.947 Base-Backbone interact. energy: -1.077 local terms energy: -273.942168 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -78.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -696.783945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.783945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.783945 (E_RNA) where: Base-Base interactions energy: -456.089 where: short stacking energy: -209.811 Base-Backbone interact. energy: 2.096 local terms energy: -242.790933 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -67.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -718.712590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.712590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.712590 (E_RNA) where: Base-Base interactions energy: -480.720 where: short stacking energy: -201.904 Base-Backbone interact. energy: -0.322 local terms energy: -237.670772 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -58.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -693.355210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.355210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.355210 (E_RNA) where: Base-Base interactions energy: -485.360 where: short stacking energy: -205.446 Base-Backbone interact. energy: -1.884 local terms energy: -206.110876 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -553.260409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260409 (E_RNA) where: Base-Base interactions energy: -352.282 where: short stacking energy: -160.416 Base-Backbone interact. energy: 2.469 local terms energy: -203.447616 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -36.451 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -470.106169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.106169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.106169 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -144.417 Base-Backbone interact. energy: -1.311 local terms energy: -159.445263 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -223.230390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.230390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.230390 (E_RNA) where: Base-Base interactions energy: -96.857 where: short stacking energy: -61.942 Base-Backbone interact. energy: 1.606 local terms energy: -127.980014 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -17.093 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -319.142055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.142055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.142055 (E_RNA) where: Base-Base interactions energy: -168.232 where: short stacking energy: -97.168 Base-Backbone interact. energy: -0.579 local terms energy: -150.330579 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -14.837 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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -907.554097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.554097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.554097 (E_RNA) where: Base-Base interactions energy: -618.178 where: short stacking energy: -268.124 Base-Backbone interact. energy: -0.895 local terms energy: -288.481119 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -898.486203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.486203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.486203 (E_RNA) where: Base-Base interactions energy: -633.421 where: short stacking energy: -270.008 Base-Backbone interact. energy: -1.056 local terms energy: -264.009524 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -77.012 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -824.903155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.903155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.903155 (E_RNA) where: Base-Base interactions energy: -571.236 where: short stacking energy: -252.889 Base-Backbone interact. energy: -1.885 local terms energy: -251.782971 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -75.002 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -735.301667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.301667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.301667 (E_RNA) where: Base-Base interactions energy: -483.018 where: short stacking energy: -243.084 Base-Backbone interact. energy: -0.899 local terms energy: -251.384992 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -701.198447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.198447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.198447 (E_RNA) where: Base-Base interactions energy: -467.159 where: short stacking energy: -198.018 Base-Backbone interact. energy: -3.045 local terms energy: -230.994553 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -56.822 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: 222 Temperature: 1.150000 Total energy: -679.113265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.113265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.113265 (E_RNA) where: Base-Base interactions energy: -480.197 where: short stacking energy: -177.197 Base-Backbone interact. energy: -1.782 local terms energy: -197.133454 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -47.947 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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -570.889744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889744 (E_RNA) where: Base-Base interactions energy: -379.179 where: short stacking energy: -177.688 Base-Backbone interact. energy: 1.356 local terms energy: -193.066338 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -44.089 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: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -479.879673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.879673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879673 (E_RNA) where: Base-Base interactions energy: -298.686 where: short stacking energy: -157.705 Base-Backbone interact. energy: -1.186 local terms energy: -180.008227 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -350.963221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.963221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.963221 (E_RNA) where: Base-Base interactions energy: -193.087 where: short stacking energy: -95.432 Base-Backbone interact. energy: 0.676 local terms energy: -158.551784 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -11.971 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -234.607523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.607523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.607523 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -68.084 Base-Backbone interact. energy: 4.453 local terms energy: -154.501676 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -900.865977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.865977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.865977 (E_RNA) where: Base-Base interactions energy: -638.587 where: short stacking energy: -272.462 Base-Backbone interact. energy: -1.532 local terms energy: -260.747594 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -917.102330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.102330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.102330 (E_RNA) where: Base-Base interactions energy: -643.381 where: short stacking energy: -277.175 Base-Backbone interact. energy: -0.250 local terms energy: -273.470979 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -80.919 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -818.186424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.186424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.186424 (E_RNA) where: Base-Base interactions energy: -551.809 where: short stacking energy: -250.153 Base-Backbone interact. energy: -0.302 local terms energy: -266.075847 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -77.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -748.826072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.826072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.826072 (E_RNA) where: Base-Base interactions energy: -495.327 where: short stacking energy: -239.768 Base-Backbone interact. energy: -0.696 local terms energy: -252.803148 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -716.351855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.351855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.351855 (E_RNA) where: Base-Base interactions energy: -473.785 where: short stacking energy: -214.229 Base-Backbone interact. energy: -0.917 local terms energy: -241.650290 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -58.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -674.715059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.715059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.715059 (E_RNA) where: Base-Base interactions energy: -471.107 where: short stacking energy: -187.251 Base-Backbone interact. energy: -2.751 local terms energy: -200.857529 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -554.290008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290008 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.720 local terms energy: -196.213381 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -34.514 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -489.961233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.961233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.961233 (E_RNA) where: Base-Base interactions energy: -293.328 where: short stacking energy: -138.177 Base-Backbone interact. energy: 2.072 local terms energy: -198.705159 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -24.963 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: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -312.764924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.764924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.764924 (E_RNA) where: Base-Base interactions energy: -166.785 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.283 local terms energy: -145.697513 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -8.814 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -222.666272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.666272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.666272 (E_RNA) where: Base-Base interactions energy: -86.141 where: short stacking energy: -68.014 Base-Backbone interact. energy: -1.098 local terms energy: -135.426800 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -3.319 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -911.457656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.457656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.457656 (E_RNA) where: Base-Base interactions energy: -642.240 where: short stacking energy: -289.465 Base-Backbone interact. energy: -0.560 local terms energy: -268.657258 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -88.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -904.586327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.586327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.586327 (E_RNA) where: Base-Base interactions energy: -635.465 where: short stacking energy: -272.218 Base-Backbone interact. energy: -0.559 local terms energy: -268.562735 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -79.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -830.599025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.599025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.599025 (E_RNA) where: Base-Base interactions energy: -561.087 where: short stacking energy: -252.357 Base-Backbone interact. energy: 0.125 local terms energy: -269.636953 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -80.641 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -728.010338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.010338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.010338 (E_RNA) where: Base-Base interactions energy: -482.457 where: short stacking energy: -228.910 Base-Backbone interact. energy: -0.514 local terms energy: -245.038594 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -63.862 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: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -742.113046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.113046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.113046 (E_RNA) where: Base-Base interactions energy: -499.557 where: short stacking energy: -228.664 Base-Backbone interact. energy: -0.219 local terms energy: -242.337728 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -68.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -663.362088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.362088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.362088 (E_RNA) where: Base-Base interactions energy: -455.191 where: short stacking energy: -199.841 Base-Backbone interact. energy: 0.492 local terms energy: -208.663221 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.387 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -542.948964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948964 (E_RNA) where: Base-Base interactions energy: -339.360 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.321 local terms energy: -203.268602 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -501.737751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.737751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.737751 (E_RNA) where: Base-Base interactions energy: -322.965 where: short stacking energy: -146.866 Base-Backbone interact. energy: 0.100 local terms energy: -178.872149 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -249.486014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.486014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.486014 (E_RNA) where: Base-Base interactions energy: -96.011 where: short stacking energy: -73.879 Base-Backbone interact. energy: 3.232 local terms energy: -156.707150 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -12.929 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -306.571334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.571334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.571334 (E_RNA) where: Base-Base interactions energy: -162.878 where: short stacking energy: -88.413 Base-Backbone interact. energy: 1.517 local terms energy: -145.210257 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -923.161191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.161191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.161191 (E_RNA) where: Base-Base interactions energy: -644.330 where: short stacking energy: -272.321 Base-Backbone interact. energy: -0.478 local terms energy: -278.353682 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -908.614693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.614693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.614693 (E_RNA) where: Base-Base interactions energy: -633.674 where: short stacking energy: -262.828 Base-Backbone interact. energy: 0.258 local terms energy: -275.198753 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -76.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -829.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.061590 (E_RNA) where: Base-Base interactions energy: -557.603 where: short stacking energy: -255.993 Base-Backbone interact. energy: -0.416 local terms energy: -271.042367 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -77.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -759.869330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.869330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.869330 (E_RNA) where: Base-Base interactions energy: -502.434 where: short stacking energy: -230.355 Base-Backbone interact. energy: -0.938 local terms energy: -256.497516 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -763.923994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.923994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.923994 (E_RNA) where: Base-Base interactions energy: -513.436 where: short stacking energy: -224.108 Base-Backbone interact. energy: -0.834 local terms energy: -249.653447 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -71.258 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: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -656.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.753257 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -180.511 Base-Backbone interact. energy: -1.870 local terms energy: -230.342077 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -564.027242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.027242 (E_RNA) where: Base-Base interactions energy: -355.824 where: short stacking energy: -173.312 Base-Backbone interact. energy: 1.676 local terms energy: -209.878742 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -488.230010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.230010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.230010 (E_RNA) where: Base-Base interactions energy: -292.829 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.938 local terms energy: -194.463403 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -231.393451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.393451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.393451 (E_RNA) where: Base-Base interactions energy: -96.102 where: short stacking energy: -74.965 Base-Backbone interact. energy: -0.899 local terms energy: -134.392307 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -304.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.705039 (E_RNA) where: Base-Base interactions energy: -163.829 where: short stacking energy: -84.661 Base-Backbone interact. energy: -1.722 local terms energy: -139.153489 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -926.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.878589 (E_RNA) where: Base-Base interactions energy: -650.242 where: short stacking energy: -279.343 Base-Backbone interact. energy: -0.659 local terms energy: -275.978006 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -80.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -890.892520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.892520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.892520 (E_RNA) where: Base-Base interactions energy: -622.357 where: short stacking energy: -263.282 Base-Backbone interact. energy: 1.687 local terms energy: -270.222918 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -77.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -810.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.601787 (E_RNA) where: Base-Base interactions energy: -549.844 where: short stacking energy: -240.443 Base-Backbone interact. energy: -1.603 local terms energy: -259.154630 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -737.599791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.599791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.599791 (E_RNA) where: Base-Base interactions energy: -505.953 where: short stacking energy: -235.188 Base-Backbone interact. energy: -0.356 local terms energy: -231.290659 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -66.535 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -751.947576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.947576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.947576 (E_RNA) where: Base-Base interactions energy: -513.929 where: short stacking energy: -226.529 Base-Backbone interact. energy: -1.060 local terms energy: -236.958220 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -665.609644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.609644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.609644 (E_RNA) where: Base-Base interactions energy: -451.349 where: short stacking energy: -202.356 Base-Backbone interact. energy: -0.082 local terms energy: -214.178076 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -547.270519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270519 (E_RNA) where: Base-Base interactions energy: -334.483 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.068 local terms energy: -212.719606 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -527.052946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.052946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.052946 (E_RNA) where: Base-Base interactions energy: -346.115 where: short stacking energy: -151.843 Base-Backbone interact. energy: 0.077 local terms energy: -181.014244 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -31.125 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -328.286817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.286817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286817 (E_RNA) where: Base-Base interactions energy: -193.359 where: short stacking energy: -97.435 Base-Backbone interact. energy: 2.370 local terms energy: -137.297612 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -21.188 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -222.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.259954 (E_RNA) where: Base-Base interactions energy: -86.091 where: short stacking energy: -55.309 Base-Backbone interact. energy: 0.710 local terms energy: -136.879292 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: 13.359 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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -908.755572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.755572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.755572 (E_RNA) where: Base-Base interactions energy: -641.893 where: short stacking energy: -277.732 Base-Backbone interact. energy: -0.198 local terms energy: -266.664200 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -41.837 tors. eta vs tors. theta energy: -77.671 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: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -892.633147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.633147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.633147 (E_RNA) where: Base-Base interactions energy: -623.670 where: short stacking energy: -258.599 Base-Backbone interact. energy: -0.620 local terms energy: -268.343668 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -817.959567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.959567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.959567 (E_RNA) where: Base-Base interactions energy: -563.450 where: short stacking energy: -250.231 Base-Backbone interact. energy: 2.274 local terms energy: -256.783337 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -78.313 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -760.762538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.762538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.762538 (E_RNA) where: Base-Base interactions energy: -505.899 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.300 local terms energy: -254.563594 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -71.683 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -719.510303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.510303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.510303 (E_RNA) where: Base-Base interactions energy: -485.276 where: short stacking energy: -220.079 Base-Backbone interact. energy: -0.570 local terms energy: -233.664756 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -64.223 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: 227 Temperature: 1.150000 Total energy: -701.417281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.417281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.417281 (E_RNA) where: Base-Base interactions energy: -461.266 where: short stacking energy: -212.536 Base-Backbone interact. energy: -1.223 local terms energy: -238.928457 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -529.980309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.980309 (E_RNA) where: Base-Base interactions energy: -328.512 where: short stacking energy: -139.898 Base-Backbone interact. energy: -2.050 local terms energy: -199.418865 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -32.584 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: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -506.104837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.104837 (E_RNA) where: Base-Base interactions energy: -310.677 where: short stacking energy: -138.326 Base-Backbone interact. energy: -0.462 local terms energy: -194.966298 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -325.191523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.191523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.191523 (E_RNA) where: Base-Base interactions energy: -148.570 where: short stacking energy: -88.608 Base-Backbone interact. energy: -2.514 local terms energy: -174.107283 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -20.921 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -226.299734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.299734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.299734 (E_RNA) where: Base-Base interactions energy: -108.948 where: short stacking energy: -64.225 Base-Backbone interact. energy: -2.246 local terms energy: -115.105888 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: 15.023 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -925.528031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.528031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.528031 (E_RNA) where: Base-Base interactions energy: -640.949 where: short stacking energy: -272.550 Base-Backbone interact. energy: -0.528 local terms energy: -284.051541 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -83.655 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: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -898.955712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.955712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.955712 (E_RNA) where: Base-Base interactions energy: -629.690 where: short stacking energy: -266.123 Base-Backbone interact. energy: 0.212 local terms energy: -269.477161 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -76.760 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -785.238070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.238070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.238070 (E_RNA) where: Base-Base interactions energy: -520.787 where: short stacking energy: -233.918 Base-Backbone interact. energy: -0.168 local terms energy: -264.283365 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -77.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -781.568870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.568870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.568870 (E_RNA) where: Base-Base interactions energy: -544.707 where: short stacking energy: -240.070 Base-Backbone interact. energy: -0.680 local terms energy: -236.181895 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -67.980 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -716.632379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.632379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.632379 (E_RNA) where: Base-Base interactions energy: -478.079 where: short stacking energy: -228.368 Base-Backbone interact. energy: -1.052 local terms energy: -237.501467 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -638.517609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.517609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.517609 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -196.147 Base-Backbone interact. energy: -1.061 local terms energy: -202.066263 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -539.130553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.130553 (E_RNA) where: Base-Base interactions energy: -357.937 where: short stacking energy: -152.134 Base-Backbone interact. energy: -1.663 local terms energy: -179.531002 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -502.518714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.518714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518714 (E_RNA) where: Base-Base interactions energy: -328.609 where: short stacking energy: -155.456 Base-Backbone interact. energy: 0.417 local terms energy: -174.325888 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -332.125549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.125549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.125549 (E_RNA) where: Base-Base interactions energy: -168.909 where: short stacking energy: -94.525 Base-Backbone interact. energy: -1.004 local terms energy: -162.212137 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -234.738296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.738296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.738296 (E_RNA) where: Base-Base interactions energy: -100.680 where: short stacking energy: -65.945 Base-Backbone interact. energy: -0.606 local terms energy: -133.451476 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -922.398793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.398793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.398793 (E_RNA) where: Base-Base interactions energy: -645.211 where: short stacking energy: -267.818 Base-Backbone interact. energy: 0.433 local terms energy: -277.620558 where: bonds (distance) C4'-P energy: -58.241 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -80.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -872.923616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.923616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.923616 (E_RNA) where: Base-Base interactions energy: -604.808 where: short stacking energy: -257.576 Base-Backbone interact. energy: 1.723 local terms energy: -269.838576 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -71.298 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -777.380726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.380726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.380726 (E_RNA) where: Base-Base interactions energy: -518.099 where: short stacking energy: -235.281 Base-Backbone interact. energy: -0.319 local terms energy: -258.962997 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -77.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -772.561379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.561379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.561379 (E_RNA) where: Base-Base interactions energy: -533.582 where: short stacking energy: -237.380 Base-Backbone interact. energy: -1.558 local terms energy: -237.422119 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -33.433 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -717.959797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.959797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.959797 (E_RNA) where: Base-Base interactions energy: -472.527 where: short stacking energy: -228.745 Base-Backbone interact. energy: -0.060 local terms energy: -245.372679 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -69.098 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -641.412637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.412637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.412637 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -189.099 Base-Backbone interact. energy: -0.517 local terms energy: -210.150004 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -510.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064730 (E_RNA) where: Base-Base interactions energy: -327.492 where: short stacking energy: -148.362 Base-Backbone interact. energy: 1.513 local terms energy: -184.085728 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -24.708 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -516.102138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.102138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102138 (E_RNA) where: Base-Base interactions energy: -327.423 where: short stacking energy: -136.397 Base-Backbone interact. energy: 1.702 local terms energy: -190.381139 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -310.526226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.526226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.526226 (E_RNA) where: Base-Base interactions energy: -148.261 where: short stacking energy: -88.689 Base-Backbone interact. energy: 0.455 local terms energy: -162.719798 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -12.487 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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -232.568777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.568777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.568777 (E_RNA) where: Base-Base interactions energy: -89.022 where: short stacking energy: -64.192 Base-Backbone interact. energy: -0.377 local terms energy: -143.169501 where: bonds (distance) C4'-P energy: -39.821 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: 1.463 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: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -932.008357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.008357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.008357 (E_RNA) where: Base-Base interactions energy: -654.644 where: short stacking energy: -271.686 Base-Backbone interact. energy: -0.235 local terms energy: -277.129080 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -884.429578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.429578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.429578 (E_RNA) where: Base-Base interactions energy: -610.072 where: short stacking energy: -257.315 Base-Backbone interact. energy: 0.077 local terms energy: -274.435088 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -59.857 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -792.650202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.650202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.650202 (E_RNA) where: Base-Base interactions energy: -527.040 where: short stacking energy: -226.302 Base-Backbone interact. energy: 0.529 local terms energy: -266.139307 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -70.694 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -768.215577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.215577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.215577 (E_RNA) where: Base-Base interactions energy: -528.709 where: short stacking energy: -219.093 Base-Backbone interact. energy: 1.705 local terms energy: -241.211335 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -66.687 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -726.687445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.687445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.687445 (E_RNA) where: Base-Base interactions energy: -485.230 where: short stacking energy: -221.563 Base-Backbone interact. energy: -0.110 local terms energy: -241.347691 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -616.516633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.516633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.516633 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -176.901 Base-Backbone interact. energy: -1.490 local terms energy: -214.804356 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -481.242434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.242434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.242434 (E_RNA) where: Base-Base interactions energy: -295.296 where: short stacking energy: -126.044 Base-Backbone interact. energy: -2.507 local terms energy: -183.439079 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -550.294657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294657 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -149.659 Base-Backbone interact. energy: 1.531 local terms energy: -200.431878 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -335.166324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.166324 (E_RNA) where: Base-Base interactions energy: -174.759 where: short stacking energy: -93.362 Base-Backbone interact. energy: -0.603 local terms energy: -159.804602 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -223.660907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.660907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.660907 (E_RNA) where: Base-Base interactions energy: -98.366 where: short stacking energy: -60.862 Base-Backbone interact. energy: -0.857 local terms energy: -124.438744 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: 7.614 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -930.020850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.020850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.020850 (E_RNA) where: Base-Base interactions energy: -641.171 where: short stacking energy: -271.836 Base-Backbone interact. energy: -1.151 local terms energy: -287.699379 where: bonds (distance) C4'-P energy: -54.894 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -86.307 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -881.773260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.773260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.773260 (E_RNA) where: Base-Base interactions energy: -621.587 where: short stacking energy: -271.056 Base-Backbone interact. energy: 0.206 local terms energy: -260.392378 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -76.747 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -812.813581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.813581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.813581 (E_RNA) where: Base-Base interactions energy: -545.511 where: short stacking energy: -244.700 Base-Backbone interact. energy: -0.805 local terms energy: -266.497517 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -74.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -776.226540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.226540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.226540 (E_RNA) where: Base-Base interactions energy: -523.331 where: short stacking energy: -226.537 Base-Backbone interact. energy: -0.203 local terms energy: -252.691816 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -694.357682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.357682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.357682 (E_RNA) where: Base-Base interactions energy: -466.042 where: short stacking energy: -202.967 Base-Backbone interact. energy: -0.590 local terms energy: -227.726518 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -645.262102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.262102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.262102 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -213.378 Base-Backbone interact. energy: -1.091 local terms energy: -213.511759 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -551.305644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.305644 (E_RNA) where: Base-Base interactions energy: -357.180 where: short stacking energy: -167.017 Base-Backbone interact. energy: -1.360 local terms energy: -192.765922 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -538.522067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522067 (E_RNA) where: Base-Base interactions energy: -342.650 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.584 local terms energy: -195.288669 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -353.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.100765 (E_RNA) where: Base-Base interactions energy: -181.135 where: short stacking energy: -96.285 Base-Backbone interact. energy: 0.267 local terms energy: -172.233159 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -211.535858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.535858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.535858 (E_RNA) where: Base-Base interactions energy: -73.653 where: short stacking energy: -61.260 Base-Backbone interact. energy: -0.934 local terms energy: -136.948625 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 10.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -922.937659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.937659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.937659 (E_RNA) where: Base-Base interactions energy: -649.978 where: short stacking energy: -261.876 Base-Backbone interact. energy: -0.197 local terms energy: -272.762490 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -81.416 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -880.559391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.559391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.559391 (E_RNA) where: Base-Base interactions energy: -602.938 where: short stacking energy: -264.145 Base-Backbone interact. energy: 0.597 local terms energy: -278.217634 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -75.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -787.836563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.836563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.836563 (E_RNA) where: Base-Base interactions energy: -522.100 where: short stacking energy: -245.837 Base-Backbone interact. energy: -0.967 local terms energy: -264.769575 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -67.191 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: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -780.887064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.887064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.887064 (E_RNA) where: Base-Base interactions energy: -523.903 where: short stacking energy: -241.150 Base-Backbone interact. energy: -2.191 local terms energy: -254.792941 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -670.901030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.901030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.901030 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -215.706 Base-Backbone interact. energy: 1.602 local terms energy: -224.562225 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -49.700 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: 232 Temperature: 1.150000 Total energy: -682.301069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.301069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.301069 (E_RNA) where: Base-Base interactions energy: -467.008 where: short stacking energy: -210.126 Base-Backbone interact. energy: -0.350 local terms energy: -214.942780 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -574.858979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858979 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -147.880 Base-Backbone interact. energy: -1.636 local terms energy: -196.112502 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -465.108983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.108983 (E_RNA) where: Base-Base interactions energy: -294.646 where: short stacking energy: -141.596 Base-Backbone interact. energy: 0.279 local terms energy: -170.741462 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -34.317 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -315.977257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.977257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.977257 (E_RNA) where: Base-Base interactions energy: -165.461 where: short stacking energy: -89.952 Base-Backbone interact. energy: -0.297 local terms energy: -150.219367 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -213.122239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.122239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.122239 (E_RNA) where: Base-Base interactions energy: -81.837 where: short stacking energy: -47.516 Base-Backbone interact. energy: 1.260 local terms energy: -132.545692 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: 17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -930.669413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.669413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.669413 (E_RNA) where: Base-Base interactions energy: -649.037 where: short stacking energy: -265.335 Base-Backbone interact. energy: -1.551 local terms energy: -280.081030 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -75.847 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -884.458563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.458563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.458563 (E_RNA) where: Base-Base interactions energy: -618.901 where: short stacking energy: -273.602 Base-Backbone interact. energy: -1.365 local terms energy: -264.192512 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -78.997 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -771.327558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.327558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.327558 (E_RNA) where: Base-Base interactions energy: -525.257 where: short stacking energy: -244.430 Base-Backbone interact. energy: 0.517 local terms energy: -246.587400 where: bonds (distance) C4'-P energy: -53.053 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -63.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -788.281185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.281185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.281185 (E_RNA) where: Base-Base interactions energy: -523.570 where: short stacking energy: -225.091 Base-Backbone interact. energy: -1.152 local terms energy: -263.559342 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -68.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -669.609246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.609246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.609246 (E_RNA) where: Base-Base interactions energy: -466.083 where: short stacking energy: -180.400 Base-Backbone interact. energy: 0.696 local terms energy: -204.222445 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -41.957 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -707.207827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.207827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.207827 (E_RNA) where: Base-Base interactions energy: -468.733 where: short stacking energy: -223.152 Base-Backbone interact. energy: -0.240 local terms energy: -238.234351 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -550.622568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.622568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622568 (E_RNA) where: Base-Base interactions energy: -367.564 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.439 local terms energy: -182.619340 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -496.274777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.274777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.274777 (E_RNA) where: Base-Base interactions energy: -309.211 where: short stacking energy: -153.358 Base-Backbone interact. energy: -1.202 local terms energy: -185.861679 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -354.197610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.197610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.197610 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -124.121 Base-Backbone interact. energy: -2.579 local terms energy: -148.549828 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -220.414539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.414539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.414539 (E_RNA) where: Base-Base interactions energy: -89.112 where: short stacking energy: -61.919 Base-Backbone interact. energy: -1.542 local terms energy: -129.760354 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 9.509 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -934.276396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.276396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.276396 (E_RNA) where: Base-Base interactions energy: -654.384 where: short stacking energy: -274.543 Base-Backbone interact. energy: 0.295 local terms energy: -280.187614 where: bonds (distance) C4'-P energy: -49.904 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -81.457 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -869.451554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.451554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.451554 (E_RNA) where: Base-Base interactions energy: -600.609 where: short stacking energy: -254.816 Base-Backbone interact. energy: -1.669 local terms energy: -267.172873 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -56.930 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -71.941 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -793.942909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.942909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.942909 (E_RNA) where: Base-Base interactions energy: -550.537 where: short stacking energy: -232.696 Base-Backbone interact. energy: -0.759 local terms energy: -242.647055 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -749.920865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.920865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.920865 (E_RNA) where: Base-Base interactions energy: -490.694 where: short stacking energy: -239.785 Base-Backbone interact. energy: -1.252 local terms energy: -257.974646 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -68.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -734.903050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.903050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.903050 (E_RNA) where: Base-Base interactions energy: -497.431 where: short stacking energy: -222.836 Base-Backbone interact. energy: -0.494 local terms energy: -236.977760 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -64.824 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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -681.077500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.077500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.077500 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -190.613 Base-Backbone interact. energy: -1.031 local terms energy: -239.323520 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -62.351 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -491.540472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.540472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540472 (E_RNA) where: Base-Base interactions energy: -294.638 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.890 local terms energy: -196.012251 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -35.067 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -559.211975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211975 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -166.715 Base-Backbone interact. energy: -1.392 local terms energy: -187.688532 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -356.785760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.785760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.785760 (E_RNA) where: Base-Base interactions energy: -182.365 where: short stacking energy: -99.211 Base-Backbone interact. energy: -1.480 local terms energy: -172.941467 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -226.688703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.688703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.688703 (E_RNA) where: Base-Base interactions energy: -90.888 where: short stacking energy: -62.370 Base-Backbone interact. energy: 0.110 local terms energy: -135.911261 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -920.912730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.912730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.912730 (E_RNA) where: Base-Base interactions energy: -637.611 where: short stacking energy: -273.198 Base-Backbone interact. energy: 0.016 local terms energy: -283.317653 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -79.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -895.565378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.565378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.565378 (E_RNA) where: Base-Base interactions energy: -612.858 where: short stacking energy: -272.356 Base-Backbone interact. energy: -0.821 local terms energy: -281.886716 where: bonds (distance) C4'-P energy: -56.075 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -810.463688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.463688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.463688 (E_RNA) where: Base-Base interactions energy: -565.758 where: short stacking energy: -252.002 Base-Backbone interact. energy: -0.309 local terms energy: -244.396745 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -66.468 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -752.674940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.674940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.674940 (E_RNA) where: Base-Base interactions energy: -494.349 where: short stacking energy: -234.633 Base-Backbone interact. energy: -1.618 local terms energy: -256.708295 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -747.526117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.526117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.526117 (E_RNA) where: Base-Base interactions energy: -504.413 where: short stacking energy: -247.708 Base-Backbone interact. energy: -0.274 local terms energy: -242.839840 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -47.395 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -73.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -670.267539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.267539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.267539 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -200.757 Base-Backbone interact. energy: -1.523 local terms energy: -243.852772 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -39.969 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -499.955718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.955718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.955718 (E_RNA) where: Base-Base interactions energy: -308.987 where: short stacking energy: -132.737 Base-Backbone interact. energy: 1.340 local terms energy: -192.308406 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -521.526981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.526981 (E_RNA) where: Base-Base interactions energy: -321.124 where: short stacking energy: -140.162 Base-Backbone interact. energy: -1.013 local terms energy: -199.389989 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -328.754845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.754845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.754845 (E_RNA) where: Base-Base interactions energy: -171.433 where: short stacking energy: -94.675 Base-Backbone interact. energy: 0.265 local terms energy: -157.586597 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -210.721208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.721208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.721208 (E_RNA) where: Base-Base interactions energy: -72.950 where: short stacking energy: -57.606 Base-Backbone interact. energy: 0.537 local terms energy: -138.308389 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: 16.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -906.402922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.402922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.402922 (E_RNA) where: Base-Base interactions energy: -637.543 where: short stacking energy: -267.721 Base-Backbone interact. energy: 0.220 local terms energy: -269.079414 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -74.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -908.517918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.517918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.517918 (E_RNA) where: Base-Base interactions energy: -639.084 where: short stacking energy: -264.830 Base-Backbone interact. energy: -1.038 local terms energy: -268.395776 where: bonds (distance) C4'-P energy: -38.837 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -43.894 tors. eta vs tors. theta energy: -78.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -811.573959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.573959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.573959 (E_RNA) where: Base-Base interactions energy: -547.876 where: short stacking energy: -249.277 Base-Backbone interact. energy: -0.501 local terms energy: -263.197115 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -46.571 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -758.552211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.552211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.552211 (E_RNA) where: Base-Base interactions energy: -505.515 where: short stacking energy: -227.991 Base-Backbone interact. energy: -0.365 local terms energy: -252.671556 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -70.332 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -751.330979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.330979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.330979 (E_RNA) where: Base-Base interactions energy: -492.937 where: short stacking energy: -232.791 Base-Backbone interact. energy: 1.700 local terms energy: -260.094066 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -676.571601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.571601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.571601 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -203.095 Base-Backbone interact. energy: -1.953 local terms energy: -236.625372 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -538.692255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.692255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.692255 (E_RNA) where: Base-Base interactions energy: -334.215 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.411 local terms energy: -204.065739 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -36.485 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -485.126408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.126408 (E_RNA) where: Base-Base interactions energy: -299.951 where: short stacking energy: -146.654 Base-Backbone interact. energy: 0.734 local terms energy: -185.909819 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -318.363375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.363375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.363375 (E_RNA) where: Base-Base interactions energy: -165.904 where: short stacking energy: -91.913 Base-Backbone interact. energy: 2.734 local terms energy: -155.193855 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -25.393 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: 236 Temperature: 1.350000 Total energy: -209.931347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.931347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.931347 (E_RNA) where: Base-Base interactions energy: -64.551 where: short stacking energy: -50.722 Base-Backbone interact. energy: 0.820 local terms energy: -146.200354 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.360 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -916.062132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.062132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.062132 (E_RNA) where: Base-Base interactions energy: -630.511 where: short stacking energy: -263.926 Base-Backbone interact. energy: -0.174 local terms energy: -285.376868 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -79.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -913.766874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.766874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.766874 (E_RNA) where: Base-Base interactions energy: -630.881 where: short stacking energy: -280.165 Base-Backbone interact. energy: -0.739 local terms energy: -282.147476 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -83.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -792.707280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.707280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.707280 (E_RNA) where: Base-Base interactions energy: -535.296 where: short stacking energy: -236.418 Base-Backbone interact. energy: -0.826 local terms energy: -256.585057 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -769.800209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.800209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.800209 (E_RNA) where: Base-Base interactions energy: -506.645 where: short stacking energy: -241.182 Base-Backbone interact. energy: -0.085 local terms energy: -263.070397 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -76.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -756.962567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.962567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.962567 (E_RNA) where: Base-Base interactions energy: -518.848 where: short stacking energy: -244.019 Base-Backbone interact. energy: -0.187 local terms energy: -237.927038 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -625.960887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.960887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.960887 (E_RNA) where: Base-Base interactions energy: -423.432 where: short stacking energy: -185.603 Base-Backbone interact. energy: 3.992 local terms energy: -206.520234 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -572.650053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650053 (E_RNA) where: Base-Base interactions energy: -364.985 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.131 local terms energy: -207.533983 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -493.595763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595763 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.589 local terms energy: -182.494009 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -326.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.570941 (E_RNA) where: Base-Base interactions energy: -177.833 where: short stacking energy: -100.216 Base-Backbone interact. energy: -1.702 local terms energy: -147.035250 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -207.126287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.126287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.126287 (E_RNA) where: Base-Base interactions energy: -70.256 where: short stacking energy: -57.644 Base-Backbone interact. energy: -0.584 local terms energy: -136.286090 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: 5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -920.487456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.487456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.487456 (E_RNA) where: Base-Base interactions energy: -645.980 where: short stacking energy: -271.481 Base-Backbone interact. energy: -1.293 local terms energy: -273.214748 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -53.217 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -79.904 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -897.015926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.015926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.015926 (E_RNA) where: Base-Base interactions energy: -627.389 where: short stacking energy: -269.326 Base-Backbone interact. energy: -0.501 local terms energy: -269.125340 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -75.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -809.812543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.812543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.812543 (E_RNA) where: Base-Base interactions energy: -551.669 where: short stacking energy: -237.761 Base-Backbone interact. energy: 0.917 local terms energy: -259.061395 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -69.251 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -744.184790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.184790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.184790 (E_RNA) where: Base-Base interactions energy: -505.858 where: short stacking energy: -236.991 Base-Backbone interact. energy: 1.678 local terms energy: -240.005159 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -67.721 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: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -743.192543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.192543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.192543 (E_RNA) where: Base-Base interactions energy: -513.761 where: short stacking energy: -227.056 Base-Backbone interact. energy: -0.022 local terms energy: -229.409437 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -65.233 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -644.313714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.313714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.313714 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -194.552 Base-Backbone interact. energy: -2.029 local terms energy: -212.555885 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -56.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -541.389681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389681 (E_RNA) where: Base-Base interactions energy: -331.677 where: short stacking energy: -157.765 Base-Backbone interact. energy: -1.487 local terms energy: -208.225170 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -468.277418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.277418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.277418 (E_RNA) where: Base-Base interactions energy: -292.081 where: short stacking energy: -143.355 Base-Backbone interact. energy: -1.111 local terms energy: -175.084968 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -28.870 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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -351.270987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.270987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.270987 (E_RNA) where: Base-Base interactions energy: -179.609 where: short stacking energy: -105.168 Base-Backbone interact. energy: -0.289 local terms energy: -171.372877 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -11.024 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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -222.956537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.956537 (E_RNA) where: Base-Base interactions energy: -68.325 where: short stacking energy: -66.988 Base-Backbone interact. energy: 0.534 local terms energy: -155.165396 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -916.317155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.317155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.317155 (E_RNA) where: Base-Base interactions energy: -648.778 where: short stacking energy: -267.566 Base-Backbone interact. energy: -1.906 local terms energy: -265.633946 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -76.502 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -907.632864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.632864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.632864 (E_RNA) where: Base-Base interactions energy: -632.313 where: short stacking energy: -273.226 Base-Backbone interact. energy: 0.241 local terms energy: -275.561282 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -801.889681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.889681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.889681 (E_RNA) where: Base-Base interactions energy: -551.415 where: short stacking energy: -243.481 Base-Backbone interact. energy: -1.272 local terms energy: -249.202131 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -68.994 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -755.237860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.237860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.237860 (E_RNA) where: Base-Base interactions energy: -492.845 where: short stacking energy: -245.540 Base-Backbone interact. energy: -0.090 local terms energy: -262.302862 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -79.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -740.740303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.740303 (E_RNA) where: Base-Base interactions energy: -492.306 where: short stacking energy: -237.174 Base-Backbone interact. energy: -0.542 local terms energy: -247.892113 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -618.924397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.924397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.924397 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -187.391 Base-Backbone interact. energy: 2.546 local terms energy: -210.620472 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -561.575550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575550 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -173.997 Base-Backbone interact. energy: -1.509 local terms energy: -205.047215 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -476.751328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.751328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.751328 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.784 local terms energy: -178.669648 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -326.084473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.084473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.084473 (E_RNA) where: Base-Base interactions energy: -177.666 where: short stacking energy: -88.775 Base-Backbone interact. energy: 0.660 local terms energy: -149.077928 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: 2.722 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: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -207.788923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.788923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.788923 (E_RNA) where: Base-Base interactions energy: -73.672 where: short stacking energy: -69.316 Base-Backbone interact. energy: 1.329 local terms energy: -135.446744 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: 1.344 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -920.060127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.060127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.060127 (E_RNA) where: Base-Base interactions energy: -628.594 where: short stacking energy: -270.188 Base-Backbone interact. energy: -0.310 local terms energy: -291.155980 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -44.635 tors. eta vs tors. theta energy: -83.878 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -903.006984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.006984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.006984 (E_RNA) where: Base-Base interactions energy: -631.187 where: short stacking energy: -264.382 Base-Backbone interact. energy: -0.683 local terms energy: -271.137160 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -76.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -806.146561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.146561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.146561 (E_RNA) where: Base-Base interactions energy: -546.828 where: short stacking energy: -237.848 Base-Backbone interact. energy: -1.214 local terms energy: -258.103969 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -75.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -749.624089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.624089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.624089 (E_RNA) where: Base-Base interactions energy: -504.531 where: short stacking energy: -210.757 Base-Backbone interact. energy: -0.159 local terms energy: -244.934543 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -66.360 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -710.435945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.435945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.435945 (E_RNA) where: Base-Base interactions energy: -482.062 where: short stacking energy: -231.048 Base-Backbone interact. energy: -0.982 local terms energy: -227.391162 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -629.007184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.007184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.007184 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -192.872 Base-Backbone interact. energy: -1.108 local terms energy: -204.310957 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -50.398 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -502.770938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.770938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.770938 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -149.202 Base-Backbone interact. energy: 3.203 local terms energy: -197.259152 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -30.783 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: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -551.269716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.269716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.269716 (E_RNA) where: Base-Base interactions energy: -359.367 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.229 local terms energy: -191.673660 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -336.113074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.113074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.113074 (E_RNA) where: Base-Base interactions energy: -170.106 where: short stacking energy: -99.329 Base-Backbone interact. energy: 0.582 local terms energy: -166.589304 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -221.652380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.652380 (E_RNA) where: Base-Base interactions energy: -80.381 where: short stacking energy: -69.131 Base-Backbone interact. energy: 2.353 local terms energy: -143.624115 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: 1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -928.688634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.688634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.688634 (E_RNA) where: Base-Base interactions energy: -637.111 where: short stacking energy: -274.263 Base-Backbone interact. energy: -1.118 local terms energy: -290.459445 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -79.578 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: 241 Temperature: 0.950000 Total energy: -891.183694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.183694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.183694 (E_RNA) where: Base-Base interactions energy: -638.433 where: short stacking energy: -265.728 Base-Backbone interact. energy: -1.111 local terms energy: -251.640185 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -68.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -823.350081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.350081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.350081 (E_RNA) where: Base-Base interactions energy: -555.624 where: short stacking energy: -257.391 Base-Backbone interact. energy: -0.693 local terms energy: -267.033723 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -71.841 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -724.499365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.499365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.499365 (E_RNA) where: Base-Base interactions energy: -476.874 where: short stacking energy: -217.106 Base-Backbone interact. energy: 0.926 local terms energy: -248.551761 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -64.282 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -746.302082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.302082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.302082 (E_RNA) where: Base-Base interactions energy: -501.906 where: short stacking energy: -251.025 Base-Backbone interact. energy: -0.675 local terms energy: -243.720775 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -72.215 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -645.361569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.361569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.361569 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -200.948 Base-Backbone interact. energy: -0.688 local terms energy: -234.376825 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -513.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.610181 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.561 local terms energy: -186.989737 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -506.308022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.308022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.308022 (E_RNA) where: Base-Base interactions energy: -330.427 where: short stacking energy: -148.325 Base-Backbone interact. energy: 2.301 local terms energy: -178.181805 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -312.151681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.151681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.151681 (E_RNA) where: Base-Base interactions energy: -145.735 where: short stacking energy: -91.948 Base-Backbone interact. energy: 1.534 local terms energy: -167.950847 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -18.951 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -222.387609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.387609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.387609 (E_RNA) where: Base-Base interactions energy: -83.732 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.532 local terms energy: -138.124209 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -4.367 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -942.076781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.076781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.076781 (E_RNA) where: Base-Base interactions energy: -653.727 where: short stacking energy: -265.516 Base-Backbone interact. energy: -0.805 local terms energy: -287.545044 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -60.464 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -82.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -891.749567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.749567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.749567 (E_RNA) where: Base-Base interactions energy: -631.189 where: short stacking energy: -276.249 Base-Backbone interact. energy: -0.816 local terms energy: -259.744875 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -75.301 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -834.205180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.205180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.205180 (E_RNA) where: Base-Base interactions energy: -571.938 where: short stacking energy: -250.537 Base-Backbone interact. energy: -0.029 local terms energy: -262.238669 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -75.471 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: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -743.843121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.843121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.843121 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -246.237 Base-Backbone interact. energy: 1.485 local terms energy: -241.018968 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -51.773 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -67.395 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -741.948817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.948817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.948817 (E_RNA) where: Base-Base interactions energy: -490.272 where: short stacking energy: -232.652 Base-Backbone interact. energy: -0.268 local terms energy: -251.409131 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -77.866 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -607.802747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.802747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802747 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -184.521 Base-Backbone interact. energy: -0.564 local terms energy: -215.431021 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -51.137 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -527.535624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535624 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.460 local terms energy: -197.578384 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -501.579594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.579594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.579594 (E_RNA) where: Base-Base interactions energy: -303.736 where: short stacking energy: -132.240 Base-Backbone interact. energy: 2.030 local terms energy: -199.873802 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -35.755 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -334.033144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.033144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.033144 (E_RNA) where: Base-Base interactions energy: -178.196 where: short stacking energy: -103.781 Base-Backbone interact. energy: -0.830 local terms energy: -155.006975 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -223.509024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.509024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.509024 (E_RNA) where: Base-Base interactions energy: -89.639 where: short stacking energy: -50.966 Base-Backbone interact. energy: 1.309 local terms energy: -135.178701 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: 4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -936.664886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.664886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.664886 (E_RNA) where: Base-Base interactions energy: -648.131 where: short stacking energy: -268.668 Base-Backbone interact. energy: -1.454 local terms energy: -287.079954 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -77.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -884.297740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.297740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.297740 (E_RNA) where: Base-Base interactions energy: -621.152 where: short stacking energy: -266.808 Base-Backbone interact. energy: -0.960 local terms energy: -262.185983 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -840.605951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.605951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.605951 (E_RNA) where: Base-Base interactions energy: -567.734 where: short stacking energy: -262.932 Base-Backbone interact. energy: -0.102 local terms energy: -272.769576 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -82.643 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -736.993696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.993696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.993696 (E_RNA) where: Base-Base interactions energy: -477.960 where: short stacking energy: -223.253 Base-Backbone interact. energy: -0.788 local terms energy: -258.245964 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -68.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -755.588235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.588235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.588235 (E_RNA) where: Base-Base interactions energy: -501.265 where: short stacking energy: -246.525 Base-Backbone interact. energy: -0.047 local terms energy: -254.275322 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -73.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -670.593938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.593938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.593938 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -189.897 Base-Backbone interact. energy: -0.840 local terms energy: -225.426610 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -498.989314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.989314 (E_RNA) where: Base-Base interactions energy: -305.869 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.601 local terms energy: -192.519323 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -37.678 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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -512.353352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.353352 (E_RNA) where: Base-Base interactions energy: -312.383 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.672 local terms energy: -199.298152 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -332.321093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.321093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.321093 (E_RNA) where: Base-Base interactions energy: -174.326 where: short stacking energy: -93.625 Base-Backbone interact. energy: 0.679 local terms energy: -158.674754 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -13.185 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: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -225.296728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.296728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.296728 (E_RNA) where: Base-Base interactions energy: -84.338 where: short stacking energy: -57.506 Base-Backbone interact. energy: -1.336 local terms energy: -139.622764 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: 3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -932.691602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.691602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.691602 (E_RNA) where: Base-Base interactions energy: -638.168 where: short stacking energy: -276.636 Base-Backbone interact. energy: -0.851 local terms energy: -293.671963 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -896.848849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.848849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.848849 (E_RNA) where: Base-Base interactions energy: -634.366 where: short stacking energy: -274.508 Base-Backbone interact. energy: 3.099 local terms energy: -265.582136 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -53.265 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -79.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -825.662613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.662613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.662613 (E_RNA) where: Base-Base interactions energy: -586.980 where: short stacking energy: -243.071 Base-Backbone interact. energy: -0.322 local terms energy: -238.360353 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -729.138358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.138358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.138358 (E_RNA) where: Base-Base interactions energy: -497.469 where: short stacking energy: -220.920 Base-Backbone interact. energy: 1.194 local terms energy: -232.862919 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -61.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -744.523001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.523001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.523001 (E_RNA) where: Base-Base interactions energy: -504.499 where: short stacking energy: -243.677 Base-Backbone interact. energy: -2.153 local terms energy: -237.870832 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -73.777 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: 244 Temperature: 1.150000 Total energy: -600.211873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211873 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -177.409 Base-Backbone interact. energy: -0.584 local terms energy: -198.658024 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -519.040750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.040750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.040750 (E_RNA) where: Base-Base interactions energy: -321.971 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.565 local terms energy: -196.504545 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -540.175722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.175722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.175722 (E_RNA) where: Base-Base interactions energy: -337.607 where: short stacking energy: -179.858 Base-Backbone interact. energy: -0.608 local terms energy: -201.961227 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -346.627121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.627121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.627121 (E_RNA) where: Base-Base interactions energy: -177.531 where: short stacking energy: -102.829 Base-Backbone interact. energy: 0.551 local terms energy: -169.647711 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -235.656185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.656185 (E_RNA) where: Base-Base interactions energy: -84.866 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.397 local terms energy: -150.392682 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -944.502224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.502224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.502224 (E_RNA) where: Base-Base interactions energy: -663.928 where: short stacking energy: -288.951 Base-Backbone interact. energy: -1.853 local terms energy: -278.721010 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -85.627 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -897.590694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.590694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.590694 (E_RNA) where: Base-Base interactions energy: -622.311 where: short stacking energy: -260.768 Base-Backbone interact. energy: 1.108 local terms energy: -276.387737 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -838.607057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.607057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.607057 (E_RNA) where: Base-Base interactions energy: -561.393 where: short stacking energy: -262.727 Base-Backbone interact. energy: -0.058 local terms energy: -277.156820 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -78.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -747.347430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.347430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.347430 (E_RNA) where: Base-Base interactions energy: -497.880 where: short stacking energy: -230.862 Base-Backbone interact. energy: -0.485 local terms energy: -248.983278 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -61.254 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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -693.769118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.769118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.769118 (E_RNA) where: Base-Base interactions energy: -456.491 where: short stacking energy: -205.322 Base-Backbone interact. energy: 0.189 local terms energy: -237.467092 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -50.195 flat angles C4'-P-C4' energy: -53.543 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -638.892071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.892071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.892071 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -192.016 Base-Backbone interact. energy: -0.666 local terms energy: -211.086371 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.281 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: 245 Temperature: 1.200000 Total energy: -539.291843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291843 (E_RNA) where: Base-Base interactions energy: -342.152 where: short stacking energy: -153.460 Base-Backbone interact. energy: -1.310 local terms energy: -195.829910 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -28.168 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -501.954637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.954637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954637 (E_RNA) where: Base-Base interactions energy: -323.035 where: short stacking energy: -145.220 Base-Backbone interact. energy: 0.126 local terms energy: -179.045774 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -358.671963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.671963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.671963 (E_RNA) where: Base-Base interactions energy: -188.973 where: short stacking energy: -92.920 Base-Backbone interact. energy: -1.512 local terms energy: -168.187421 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -219.081015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.081015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.081015 (E_RNA) where: Base-Base interactions energy: -72.674 where: short stacking energy: -61.896 Base-Backbone interact. energy: 0.096 local terms energy: -146.502678 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: 6.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -928.019294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.019294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.019294 (E_RNA) where: Base-Base interactions energy: -636.673 where: short stacking energy: -269.485 Base-Backbone interact. energy: -0.601 local terms energy: -290.745782 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -877.978850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.978850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.978850 (E_RNA) where: Base-Base interactions energy: -624.963 where: short stacking energy: -255.584 Base-Backbone interact. energy: -0.907 local terms energy: -252.108843 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -831.161888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.161888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.161888 (E_RNA) where: Base-Base interactions energy: -571.654 where: short stacking energy: -252.976 Base-Backbone interact. energy: -0.620 local terms energy: -258.887315 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -71.583 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -738.538570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.538570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.538570 (E_RNA) where: Base-Base interactions energy: -483.034 where: short stacking energy: -218.204 Base-Backbone interact. energy: -0.510 local terms energy: -254.994722 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -65.763 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -729.609244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.609244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.609244 (E_RNA) where: Base-Base interactions energy: -488.866 where: short stacking energy: -227.168 Base-Backbone interact. energy: -0.626 local terms energy: -240.116899 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -63.507 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -584.062128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062128 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.895 local terms energy: -214.395802 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -27.929 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -569.365802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.365802 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -177.781 Base-Backbone interact. energy: -1.254 local terms energy: -203.730060 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -503.539049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.539049 (E_RNA) where: Base-Base interactions energy: -309.964 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.446 local terms energy: -193.129812 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -327.752413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.752413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.752413 (E_RNA) where: Base-Base interactions energy: -164.414 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.531 local terms energy: -162.807939 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -226.019478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.019478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019478 (E_RNA) where: Base-Base interactions energy: -91.441 where: short stacking energy: -75.669 Base-Backbone interact. energy: -0.134 local terms energy: -134.444295 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: 3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -925.339808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.339808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.339808 (E_RNA) where: Base-Base interactions energy: -631.152 where: short stacking energy: -264.914 Base-Backbone interact. energy: -0.621 local terms energy: -293.566841 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -876.536757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.536757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.536757 (E_RNA) where: Base-Base interactions energy: -608.377 where: short stacking energy: -251.514 Base-Backbone interact. energy: -0.547 local terms energy: -267.612917 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -842.047425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.047425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.047425 (E_RNA) where: Base-Base interactions energy: -576.905 where: short stacking energy: -253.907 Base-Backbone interact. energy: -0.541 local terms energy: -264.601875 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -756.592187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.592187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.592187 (E_RNA) where: Base-Base interactions energy: -510.999 where: short stacking energy: -233.678 Base-Backbone interact. energy: -1.026 local terms energy: -244.567014 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -713.347517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.347517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.347517 (E_RNA) where: Base-Base interactions energy: -485.631 where: short stacking energy: -207.913 Base-Backbone interact. energy: -0.615 local terms energy: -227.101567 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -595.853424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.853424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.853424 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -194.423 Base-Backbone interact. energy: 1.998 local terms energy: -207.786970 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -555.084394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084394 (E_RNA) where: Base-Base interactions energy: -361.965 where: short stacking energy: -170.757 Base-Backbone interact. energy: 1.767 local terms energy: -194.887205 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -486.214831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.214831 (E_RNA) where: Base-Base interactions energy: -306.369 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.511 local terms energy: -179.334792 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -30.618 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -323.567889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.567889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.567889 (E_RNA) where: Base-Base interactions energy: -153.290 where: short stacking energy: -87.755 Base-Backbone interact. energy: 0.601 local terms energy: -170.878968 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -209.041345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.041345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.041345 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -64.082 Base-Backbone interact. energy: 0.030 local terms energy: -142.136552 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: 11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -928.479535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.479535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.479535 (E_RNA) where: Base-Base interactions energy: -651.563 where: short stacking energy: -270.717 Base-Backbone interact. energy: -0.979 local terms energy: -275.936837 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -73.371 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: 248 Temperature: 0.950000 Total energy: -885.944582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.944582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.944582 (E_RNA) where: Base-Base interactions energy: -604.833 where: short stacking energy: -265.526 Base-Backbone interact. energy: -1.216 local terms energy: -279.896315 where: bonds (distance) C4'-P energy: -54.148 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -74.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -835.713169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.713169 (E_RNA) where: Base-Base interactions energy: -557.136 where: short stacking energy: -246.721 Base-Backbone interact. energy: -0.392 local terms energy: -278.185350 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -77.603 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -748.080484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.080484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.080484 (E_RNA) where: Base-Base interactions energy: -506.206 where: short stacking energy: -227.109 Base-Backbone interact. energy: -0.561 local terms energy: -241.313410 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -64.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -722.338333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.338333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.338333 (E_RNA) where: Base-Base interactions energy: -491.367 where: short stacking energy: -207.921 Base-Backbone interact. energy: -0.343 local terms energy: -230.627751 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -59.931 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -626.744514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.744514 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -179.286 Base-Backbone interact. energy: -0.277 local terms energy: -198.303523 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -46.756 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -477.723443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.723443 (E_RNA) where: Base-Base interactions energy: -284.570 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.662 local terms energy: -192.491053 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -27.835 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -509.991210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.991210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.991210 (E_RNA) where: Base-Base interactions energy: -329.145 where: short stacking energy: -140.101 Base-Backbone interact. energy: -0.430 local terms energy: -180.416637 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -27.709 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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -353.411379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.411379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.411379 (E_RNA) where: Base-Base interactions energy: -179.033 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.220 local terms energy: -174.158256 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -14.357 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: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -214.753048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.753048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.753048 (E_RNA) where: Base-Base interactions energy: -86.766 where: short stacking energy: -61.842 Base-Backbone interact. energy: -0.362 local terms energy: -127.625486 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: 5.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -938.485069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.485069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.485069 (E_RNA) where: Base-Base interactions energy: -650.343 where: short stacking energy: -268.724 Base-Backbone interact. energy: -0.602 local terms energy: -287.539226 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -44.251 tors. eta vs tors. theta energy: -77.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -913.873931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.873931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.873931 (E_RNA) where: Base-Base interactions energy: -640.866 where: short stacking energy: -271.853 Base-Backbone interact. energy: 2.585 local terms energy: -275.593621 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -81.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -846.108348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.108348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.108348 (E_RNA) where: Base-Base interactions energy: -577.461 where: short stacking energy: -261.747 Base-Backbone interact. energy: -0.666 local terms energy: -267.981533 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -761.840716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.840716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.840716 (E_RNA) where: Base-Base interactions energy: -496.803 where: short stacking energy: -242.751 Base-Backbone interact. energy: -0.405 local terms energy: -264.632506 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -55.776 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -723.613094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.613094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.613094 (E_RNA) where: Base-Base interactions energy: -479.525 where: short stacking energy: -204.560 Base-Backbone interact. energy: 0.152 local terms energy: -244.239904 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -621.543368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.543368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.543368 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.611 local terms energy: -207.729878 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -513.893175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.893175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.893175 (E_RNA) where: Base-Base interactions energy: -300.175 where: short stacking energy: -154.479 Base-Backbone interact. energy: -1.146 local terms energy: -212.572062 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -32.674 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -500.447866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.447866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.447866 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.862 local terms energy: -196.889839 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -332.727378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.727378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.727378 (E_RNA) where: Base-Base interactions energy: -166.061 where: short stacking energy: -97.070 Base-Backbone interact. energy: -1.329 local terms energy: -165.337149 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -31.165 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -238.123342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.123342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.123342 (E_RNA) where: Base-Base interactions energy: -104.928 where: short stacking energy: -75.962 Base-Backbone interact. energy: 1.517 local terms energy: -134.712262 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -923.135583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.135583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.135583 (E_RNA) where: Base-Base interactions energy: -656.615 where: short stacking energy: -273.822 Base-Backbone interact. energy: -0.537 local terms energy: -265.983146 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -78.318 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -896.775362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.775362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.775362 (E_RNA) where: Base-Base interactions energy: -615.787 where: short stacking energy: -276.987 Base-Backbone interact. energy: -1.080 local terms energy: -279.908345 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -80.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -844.586892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.586892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.586892 (E_RNA) where: Base-Base interactions energy: -590.773 where: short stacking energy: -268.071 Base-Backbone interact. energy: -0.876 local terms energy: -252.937866 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -763.815815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.815815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.815815 (E_RNA) where: Base-Base interactions energy: -503.093 where: short stacking energy: -241.252 Base-Backbone interact. energy: -0.765 local terms energy: -259.957570 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -70.751 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: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -709.050825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.050825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.050825 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -202.647 Base-Backbone interact. energy: 0.823 local terms energy: -234.610042 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -62.674 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: 250 Temperature: 1.150000 Total energy: -608.490730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490730 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.905 local terms energy: -197.269411 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -45.871 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -527.305361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.305361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.305361 (E_RNA) where: Base-Base interactions energy: -336.770 where: short stacking energy: -159.606 Base-Backbone interact. energy: -1.018 local terms energy: -189.517321 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -498.924376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.924376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924376 (E_RNA) where: Base-Base interactions energy: -300.824 where: short stacking energy: -136.039 Base-Backbone interact. energy: -0.042 local terms energy: -198.058110 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -24.146 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -340.001532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.001532 (E_RNA) where: Base-Base interactions energy: -187.439 where: short stacking energy: -103.772 Base-Backbone interact. energy: -2.137 local terms energy: -150.426197 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -14.319 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: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -202.129958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.129958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.129958 (E_RNA) where: Base-Base interactions energy: -58.644 where: short stacking energy: -58.624 Base-Backbone interact. energy: 7.684 local terms energy: -151.169347 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -46.198 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: 8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -934.726340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.726340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.726340 (E_RNA) where: Base-Base interactions energy: -659.541 where: short stacking energy: -271.517 Base-Backbone interact. energy: -0.330 local terms energy: -274.856025 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -47.279 tors. eta vs tors. theta energy: -78.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -889.343955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.343955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.343955 (E_RNA) where: Base-Base interactions energy: -622.330 where: short stacking energy: -266.719 Base-Backbone interact. energy: -0.001 local terms energy: -267.012707 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -54.438 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -76.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -852.543098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.543098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.543098 (E_RNA) where: Base-Base interactions energy: -581.244 where: short stacking energy: -254.908 Base-Backbone interact. energy: 0.071 local terms energy: -271.371067 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -83.694 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -738.634115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.634115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.634115 (E_RNA) where: Base-Base interactions energy: -483.196 where: short stacking energy: -228.590 Base-Backbone interact. energy: -0.791 local terms energy: -254.647339 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -64.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -705.157319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.157319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.157319 (E_RNA) where: Base-Base interactions energy: -465.355 where: short stacking energy: -203.206 Base-Backbone interact. energy: -0.884 local terms energy: -238.918415 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -64.938 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -589.005243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.005243 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -175.436 Base-Backbone interact. energy: -1.568 local terms energy: -209.323887 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -570.951210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.951210 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -184.207 Base-Backbone interact. energy: 1.815 local terms energy: -212.754465 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -44.247 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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -477.469843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.469843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469843 (E_RNA) where: Base-Base interactions energy: -288.449 where: short stacking energy: -129.985 Base-Backbone interact. energy: -2.373 local terms energy: -186.647535 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -328.140175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.140175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.140175 (E_RNA) where: Base-Base interactions energy: -173.542 where: short stacking energy: -97.005 Base-Backbone interact. energy: -1.906 local terms energy: -152.692531 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -240.869900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.869900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.869900 (E_RNA) where: Base-Base interactions energy: -72.923 where: short stacking energy: -55.137 Base-Backbone interact. energy: 0.681 local terms energy: -168.628006 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: 5.891 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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -934.069853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.069853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.069853 (E_RNA) where: Base-Base interactions energy: -648.907 where: short stacking energy: -281.543 Base-Backbone interact. energy: -2.951 local terms energy: -282.212364 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -85.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -907.396410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.396410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.396410 (E_RNA) where: Base-Base interactions energy: -638.466 where: short stacking energy: -272.131 Base-Backbone interact. energy: -0.515 local terms energy: -268.415686 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -78.848 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -839.056551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.056551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.056551 (E_RNA) where: Base-Base interactions energy: -584.577 where: short stacking energy: -260.454 Base-Backbone interact. energy: -0.018 local terms energy: -254.462336 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -733.570261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.570261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.570261 (E_RNA) where: Base-Base interactions energy: -487.428 where: short stacking energy: -218.402 Base-Backbone interact. energy: -0.144 local terms energy: -245.997793 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -729.344082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.344082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.344082 (E_RNA) where: Base-Base interactions energy: -485.225 where: short stacking energy: -218.745 Base-Backbone interact. energy: -1.155 local terms energy: -242.963921 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -59.117 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -571.093801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.093801 (E_RNA) where: Base-Base interactions energy: -350.208 where: short stacking energy: -165.083 Base-Backbone interact. energy: 0.408 local terms energy: -221.294323 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -43.934 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -561.943607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943607 (E_RNA) where: Base-Base interactions energy: -364.174 where: short stacking energy: -154.787 Base-Backbone interact. energy: 2.112 local terms energy: -199.881747 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -43.157 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -502.562145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.562145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.562145 (E_RNA) where: Base-Base interactions energy: -322.805 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.254 local terms energy: -179.502929 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -37.551 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: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -330.634152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.634152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.634152 (E_RNA) where: Base-Base interactions energy: -171.090 where: short stacking energy: -84.090 Base-Backbone interact. energy: 2.134 local terms energy: -161.677988 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -15.739 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: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -210.278453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.278453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.278453 (E_RNA) where: Base-Base interactions energy: -78.630 where: short stacking energy: -68.365 Base-Backbone interact. energy: -1.526 local terms energy: -130.123372 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: 14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -920.677782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.677782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.677782 (E_RNA) where: Base-Base interactions energy: -649.607 where: short stacking energy: -256.254 Base-Backbone interact. energy: -0.200 local terms energy: -270.870608 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -71.477 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -894.203074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.203074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.203074 (E_RNA) where: Base-Base interactions energy: -621.655 where: short stacking energy: -271.899 Base-Backbone interact. energy: -0.738 local terms energy: -271.809825 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -76.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -839.119746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.119746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.119746 (E_RNA) where: Base-Base interactions energy: -567.498 where: short stacking energy: -259.546 Base-Backbone interact. energy: -0.913 local terms energy: -270.708525 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -80.715 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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -746.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.736847 (E_RNA) where: Base-Base interactions energy: -499.049 where: short stacking energy: -218.866 Base-Backbone interact. energy: -0.516 local terms energy: -247.172212 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -32.331 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -688.987504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.987504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.987504 (E_RNA) where: Base-Base interactions energy: -449.244 where: short stacking energy: -199.323 Base-Backbone interact. energy: -0.961 local terms energy: -238.782859 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -57.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -565.198035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.198035 (E_RNA) where: Base-Base interactions energy: -360.784 where: short stacking energy: -160.496 Base-Backbone interact. energy: -1.458 local terms energy: -202.955971 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -590.063391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.063391 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -189.462 Base-Backbone interact. energy: -1.834 local terms energy: -213.402216 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -50.465 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.581 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -493.684295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.684295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.684295 (E_RNA) where: Base-Base interactions energy: -301.320 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.870 local terms energy: -191.493974 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -320.165907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.165907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.165907 (E_RNA) where: Base-Base interactions energy: -165.569 where: short stacking energy: -90.794 Base-Backbone interact. energy: 0.332 local terms energy: -154.928967 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -4.798 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: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -208.063445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.063445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.063445 (E_RNA) where: Base-Base interactions energy: -76.870 where: short stacking energy: -57.432 Base-Backbone interact. energy: -1.020 local terms energy: -130.173434 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: 9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -934.143195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.143195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.143195 (E_RNA) where: Base-Base interactions energy: -659.299 where: short stacking energy: -268.713 Base-Backbone interact. energy: -1.432 local terms energy: -273.412101 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -75.355 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -886.618706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.618706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.618706 (E_RNA) where: Base-Base interactions energy: -632.948 where: short stacking energy: -268.869 Base-Backbone interact. energy: -1.133 local terms energy: -252.538109 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -40.074 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -845.180618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.180618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.180618 (E_RNA) where: Base-Base interactions energy: -579.808 where: short stacking energy: -260.588 Base-Backbone interact. energy: -0.968 local terms energy: -264.404724 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -82.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -758.067942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.067942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.067942 (E_RNA) where: Base-Base interactions energy: -521.370 where: short stacking energy: -243.113 Base-Backbone interact. energy: 2.409 local terms energy: -239.107461 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -715.932199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.932199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.932199 (E_RNA) where: Base-Base interactions energy: -471.630 where: short stacking energy: -221.901 Base-Backbone interact. energy: -1.088 local terms energy: -243.214833 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -560.434803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.434803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434803 (E_RNA) where: Base-Base interactions energy: -346.406 where: short stacking energy: -159.994 Base-Backbone interact. energy: 2.807 local terms energy: -216.836105 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -587.669423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.669423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669423 (E_RNA) where: Base-Base interactions energy: -380.260 where: short stacking energy: -194.705 Base-Backbone interact. energy: -2.263 local terms energy: -205.146078 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -504.213154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.213154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.213154 (E_RNA) where: Base-Base interactions energy: -322.445 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.682 local terms energy: -181.086618 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -20.615 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -324.649103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.649103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.649103 (E_RNA) where: Base-Base interactions energy: -184.023 where: short stacking energy: -108.871 Base-Backbone interact. energy: 0.120 local terms energy: -140.746732 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -7.836 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -223.812345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.812345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.812345 (E_RNA) where: Base-Base interactions energy: -82.174 where: short stacking energy: -66.516 Base-Backbone interact. energy: 0.241 local terms energy: -141.879872 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: 2.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -937.868267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.868267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.868267 (E_RNA) where: Base-Base interactions energy: -659.723 where: short stacking energy: -279.110 Base-Backbone interact. energy: -1.148 local terms energy: -276.997412 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -80.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -878.214870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.214870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.214870 (E_RNA) where: Base-Base interactions energy: -596.255 where: short stacking energy: -261.839 Base-Backbone interact. energy: -0.422 local terms energy: -281.537791 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -82.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -872.963667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.963667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.963667 (E_RNA) where: Base-Base interactions energy: -613.239 where: short stacking energy: -260.675 Base-Backbone interact. energy: -1.196 local terms energy: -258.528907 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -749.910746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.910746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.910746 (E_RNA) where: Base-Base interactions energy: -499.457 where: short stacking energy: -248.149 Base-Backbone interact. energy: 2.099 local terms energy: -252.552725 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -72.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -716.815494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.815494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.815494 (E_RNA) where: Base-Base interactions energy: -466.775 where: short stacking energy: -214.791 Base-Backbone interact. energy: -0.354 local terms energy: -249.686201 where: bonds (distance) C4'-P energy: -51.633 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -39.747 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -587.401255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401255 (E_RNA) where: Base-Base interactions energy: -374.747 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.587 local terms energy: -212.067394 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -549.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.543245 (E_RNA) where: Base-Base interactions energy: -336.455 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.288 local terms energy: -212.799867 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -483.801231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.801231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.801231 (E_RNA) where: Base-Base interactions energy: -297.711 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.421 local terms energy: -185.668562 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -344.331911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.331911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.331911 (E_RNA) where: Base-Base interactions energy: -196.536 where: short stacking energy: -105.197 Base-Backbone interact. energy: 0.360 local terms energy: -148.156363 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -13.185 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -235.943516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.943516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.943516 (E_RNA) where: Base-Base interactions energy: -87.962 where: short stacking energy: -65.933 Base-Backbone interact. energy: -0.946 local terms energy: -147.035859 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -924.970362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.970362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.970362 (E_RNA) where: Base-Base interactions energy: -645.379 where: short stacking energy: -256.750 Base-Backbone interact. energy: -0.156 local terms energy: -279.434958 where: bonds (distance) C4'-P energy: -57.720 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -839.326420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.326420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.326420 (E_RNA) where: Base-Base interactions energy: -568.032 where: short stacking energy: -249.696 Base-Backbone interact. energy: -0.876 local terms energy: -270.418734 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -78.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -890.777704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.777704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.777704 (E_RNA) where: Base-Base interactions energy: -636.886 where: short stacking energy: -260.207 Base-Backbone interact. energy: 0.382 local terms energy: -254.273552 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -76.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -746.287725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.287725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.287725 (E_RNA) where: Base-Base interactions energy: -505.332 where: short stacking energy: -212.712 Base-Backbone interact. energy: 0.355 local terms energy: -241.310301 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -60.346 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -59.061 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -733.742570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.742570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.742570 (E_RNA) where: Base-Base interactions energy: -489.699 where: short stacking energy: -225.440 Base-Backbone interact. energy: -0.935 local terms energy: -243.108554 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -70.437 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: 256 Temperature: 1.150000 Total energy: -586.560889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560889 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -179.119 Base-Backbone interact. energy: -0.412 local terms energy: -211.620348 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -568.055422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.055422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055422 (E_RNA) where: Base-Base interactions energy: -365.964 where: short stacking energy: -167.647 Base-Backbone interact. energy: 0.813 local terms energy: -202.903717 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -452.815521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.815521 (E_RNA) where: Base-Base interactions energy: -277.815 where: short stacking energy: -118.331 Base-Backbone interact. energy: -0.548 local terms energy: -174.451959 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -10.643 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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -388.671972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.671972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.671972 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -119.279 Base-Backbone interact. energy: 1.262 local terms energy: -164.491536 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -16.227 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -238.297881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.297881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.297881 (E_RNA) where: Base-Base interactions energy: -102.077 where: short stacking energy: -71.146 Base-Backbone interact. energy: -1.109 local terms energy: -135.111612 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -6.462 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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -927.974065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.974065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.974065 (E_RNA) where: Base-Base interactions energy: -659.125 where: short stacking energy: -264.942 Base-Backbone interact. energy: -2.783 local terms energy: -266.066131 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -74.096 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -879.569780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.569780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.569780 (E_RNA) where: Base-Base interactions energy: -624.542 where: short stacking energy: -264.164 Base-Backbone interact. energy: -0.670 local terms energy: -254.357392 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -70.292 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: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -837.512257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.512257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.512257 (E_RNA) where: Base-Base interactions energy: -570.126 where: short stacking energy: -262.352 Base-Backbone interact. energy: -0.165 local terms energy: -267.221319 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -78.570 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -738.592170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.592170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.592170 (E_RNA) where: Base-Base interactions energy: -492.222 where: short stacking energy: -220.751 Base-Backbone interact. energy: -0.414 local terms energy: -245.956701 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -754.175512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.175512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.175512 (E_RNA) where: Base-Base interactions energy: -492.824 where: short stacking energy: -240.748 Base-Backbone interact. energy: -0.702 local terms energy: -260.648814 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -593.814996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814996 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -193.179 Base-Backbone interact. energy: -1.949 local terms energy: -214.544785 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -45.548 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -600.138860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138860 (E_RNA) where: Base-Base interactions energy: -400.691 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.374 local terms energy: -199.073832 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -484.046562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046562 (E_RNA) where: Base-Base interactions energy: -306.550 where: short stacking energy: -127.468 Base-Backbone interact. energy: 0.806 local terms energy: -178.302543 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -333.774242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.774242 (E_RNA) where: Base-Base interactions energy: -176.956 where: short stacking energy: -107.164 Base-Backbone interact. energy: -0.235 local terms energy: -156.583716 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -7.920 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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -231.789706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.789706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.789706 (E_RNA) where: Base-Base interactions energy: -82.547 where: short stacking energy: -58.636 Base-Backbone interact. energy: -0.686 local terms energy: -148.556597 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -22.715 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -941.457941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.457941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.457941 (E_RNA) where: Base-Base interactions energy: -646.958 where: short stacking energy: -278.717 Base-Backbone interact. energy: 1.276 local terms energy: -295.775716 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -881.476775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.476775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.476775 (E_RNA) where: Base-Base interactions energy: -607.544 where: short stacking energy: -257.238 Base-Backbone interact. energy: 0.455 local terms energy: -274.387515 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -55.299 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -844.380933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.380933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.380933 (E_RNA) where: Base-Base interactions energy: -583.772 where: short stacking energy: -253.480 Base-Backbone interact. energy: -0.432 local terms energy: -260.177643 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -73.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -729.209650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.209650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.209650 (E_RNA) where: Base-Base interactions energy: -475.651 where: short stacking energy: -222.809 Base-Backbone interact. energy: -0.422 local terms energy: -253.136373 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -65.723 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -712.514651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.514651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.514651 (E_RNA) where: Base-Base interactions energy: -489.803 where: short stacking energy: -217.073 Base-Backbone interact. energy: -1.488 local terms energy: -221.224191 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -57.387 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -579.507499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507499 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -196.338 Base-Backbone interact. energy: -0.252 local terms energy: -207.143892 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -604.476036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.476036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.476036 (E_RNA) where: Base-Base interactions energy: -427.204 where: short stacking energy: -191.623 Base-Backbone interact. energy: -1.503 local terms energy: -175.768900 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -501.525601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.525601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525601 (E_RNA) where: Base-Base interactions energy: -309.049 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.659 local terms energy: -191.817502 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -335.134533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134533 (E_RNA) where: Base-Base interactions energy: -183.231 where: short stacking energy: -91.783 Base-Backbone interact. energy: -2.251 local terms energy: -149.651986 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -220.138903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.138903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.138903 (E_RNA) where: Base-Base interactions energy: -84.751 where: short stacking energy: -71.117 Base-Backbone interact. energy: 2.504 local terms energy: -137.891040 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -929.992316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.992316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.992316 (E_RNA) where: Base-Base interactions energy: -652.744 where: short stacking energy: -276.295 Base-Backbone interact. energy: -1.212 local terms energy: -276.035512 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -80.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -866.268449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.268449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.268449 (E_RNA) where: Base-Base interactions energy: -597.459 where: short stacking energy: -263.539 Base-Backbone interact. energy: -1.030 local terms energy: -267.779402 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -852.725806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.725806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.725806 (E_RNA) where: Base-Base interactions energy: -574.025 where: short stacking energy: -266.293 Base-Backbone interact. energy: -0.522 local terms energy: -278.179004 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -76.102 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -759.025264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.025264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.025264 (E_RNA) where: Base-Base interactions energy: -514.599 where: short stacking energy: -238.732 Base-Backbone interact. energy: 1.597 local terms energy: -246.024021 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -749.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.159621 (E_RNA) where: Base-Base interactions energy: -518.532 where: short stacking energy: -223.639 Base-Backbone interact. energy: 0.129 local terms energy: -230.756110 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -61.341 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -621.882343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.882343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.882343 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -183.906 Base-Backbone interact. energy: -0.399 local terms energy: -229.798894 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -28.020 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -595.810529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810529 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -184.330 Base-Backbone interact. energy: -0.710 local terms energy: -205.920745 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -496.243983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.243983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.243983 (E_RNA) where: Base-Base interactions energy: -308.992 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.586 local terms energy: -186.666475 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -321.264772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.264772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.264772 (E_RNA) where: Base-Base interactions energy: -155.072 where: short stacking energy: -87.880 Base-Backbone interact. energy: 0.696 local terms energy: -166.888898 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -210.795602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.795602 (E_RNA) where: Base-Base interactions energy: -81.316 where: short stacking energy: -75.544 Base-Backbone interact. energy: 0.449 local terms energy: -129.927668 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -17.051 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -929.407295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.407295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.407295 (E_RNA) where: Base-Base interactions energy: -648.676 where: short stacking energy: -275.047 Base-Backbone interact. energy: -1.305 local terms energy: -279.426051 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -62.312 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -86.340 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: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -888.154986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.154986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.154986 (E_RNA) where: Base-Base interactions energy: -614.802 where: short stacking energy: -260.510 Base-Backbone interact. energy: -0.790 local terms energy: -272.562934 where: bonds (distance) C4'-P energy: -54.312 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -858.109636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.109636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.109636 (E_RNA) where: Base-Base interactions energy: -578.563 where: short stacking energy: -262.275 Base-Backbone interact. energy: -0.873 local terms energy: -278.674016 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -751.357538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.357538 (E_RNA) where: Base-Base interactions energy: -494.795 where: short stacking energy: -227.685 Base-Backbone interact. energy: -0.240 local terms energy: -256.322472 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -66.085 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -727.315800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.315800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.315800 (E_RNA) where: Base-Base interactions energy: -487.517 where: short stacking energy: -210.210 Base-Backbone interact. energy: -0.586 local terms energy: -239.213185 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -57.430 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -649.957229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.957229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.957229 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -190.203 Base-Backbone interact. energy: -0.902 local terms energy: -229.800397 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -50.550 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -534.852043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.852043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852043 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -179.057 Base-Backbone interact. energy: 1.864 local terms energy: -182.121633 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -479.424390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.424390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.424390 (E_RNA) where: Base-Base interactions energy: -293.836 where: short stacking energy: -148.381 Base-Backbone interact. energy: 3.354 local terms energy: -188.942146 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -309.314317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.314317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.314317 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -93.791 Base-Backbone interact. energy: -1.132 local terms energy: -148.979709 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -297.806418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.806418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.806418 (E_RNA) where: Base-Base interactions energy: -131.873 where: short stacking energy: -74.437 Base-Backbone interact. energy: 1.815 local terms energy: -167.748217 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -24.880 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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -938.031012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.031012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.031012 (E_RNA) where: Base-Base interactions energy: -649.703 where: short stacking energy: -283.375 Base-Backbone interact. energy: 0.089 local terms energy: -288.416734 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -84.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -890.509069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.509069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.509069 (E_RNA) where: Base-Base interactions energy: -617.509 where: short stacking energy: -263.617 Base-Backbone interact. energy: -1.183 local terms energy: -271.817195 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -70.294 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: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -866.130690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.130690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.130690 (E_RNA) where: Base-Base interactions energy: -572.840 where: short stacking energy: -257.894 Base-Backbone interact. energy: -0.754 local terms energy: -292.536716 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -82.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -745.027905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.027905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.027905 (E_RNA) where: Base-Base interactions energy: -488.430 where: short stacking energy: -232.741 Base-Backbone interact. energy: 2.834 local terms energy: -259.431474 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -722.341505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.341505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.341505 (E_RNA) where: Base-Base interactions energy: -484.180 where: short stacking energy: -206.802 Base-Backbone interact. energy: -0.365 local terms energy: -237.795878 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -609.986033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.986033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986033 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -175.823 Base-Backbone interact. energy: -0.683 local terms energy: -221.202750 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -45.983 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -521.938639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.938639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.938639 (E_RNA) where: Base-Base interactions energy: -315.793 where: short stacking energy: -140.420 Base-Backbone interact. energy: -1.049 local terms energy: -205.096646 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -447.188447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.188447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.188447 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.671 local terms energy: -181.587942 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -31.382 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -341.927960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.927960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.927960 (E_RNA) where: Base-Base interactions energy: -159.142 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.806 local terms energy: -181.979344 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -316.119994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.119994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.119994 (E_RNA) where: Base-Base interactions energy: -160.459 where: short stacking energy: -73.323 Base-Backbone interact. energy: -2.046 local terms energy: -153.615521 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -926.382538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.382538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.382538 (E_RNA) where: Base-Base interactions energy: -653.743 where: short stacking energy: -283.706 Base-Backbone interact. energy: -0.667 local terms energy: -271.972251 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -85.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -893.477570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.477570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.477570 (E_RNA) where: Base-Base interactions energy: -626.566 where: short stacking energy: -268.954 Base-Backbone interact. energy: -0.872 local terms energy: -266.039297 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -75.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -844.284676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.284676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.284676 (E_RNA) where: Base-Base interactions energy: -567.613 where: short stacking energy: -245.494 Base-Backbone interact. energy: -0.865 local terms energy: -275.806292 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -770.055205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.055205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.055205 (E_RNA) where: Base-Base interactions energy: -516.577 where: short stacking energy: -241.705 Base-Backbone interact. energy: -0.357 local terms energy: -253.121175 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -46.283 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -75.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -739.899295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.899295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.899295 (E_RNA) where: Base-Base interactions energy: -512.647 where: short stacking energy: -226.906 Base-Backbone interact. energy: 3.521 local terms energy: -230.773224 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -65.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -617.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.500589 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -189.287 Base-Backbone interact. energy: 0.128 local terms energy: -228.359896 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -31.115 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -536.676973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.676973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.676973 (E_RNA) where: Base-Base interactions energy: -338.462 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.030 local terms energy: -198.184790 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -27.367 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: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -465.850709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.850709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.850709 (E_RNA) where: Base-Base interactions energy: -284.048 where: short stacking energy: -127.706 Base-Backbone interact. energy: -0.753 local terms energy: -181.049497 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -360.778325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.778325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.778325 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -102.105 Base-Backbone interact. energy: -1.310 local terms energy: -164.692902 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -305.848825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.848825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.848825 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -93.770 Base-Backbone interact. energy: -1.542 local terms energy: -146.485246 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -933.946315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.946315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.946315 (E_RNA) where: Base-Base interactions energy: -653.341 where: short stacking energy: -275.171 Base-Backbone interact. energy: 0.622 local terms energy: -281.227241 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -87.397 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -895.697611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.697611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.697611 (E_RNA) where: Base-Base interactions energy: -623.504 where: short stacking energy: -272.360 Base-Backbone interact. energy: -0.117 local terms energy: -272.076444 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -58.016 flat angles P-C4'-P energy: -37.060 tors. eta vs tors. theta energy: -78.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -835.801140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.801140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.801140 (E_RNA) where: Base-Base interactions energy: -560.956 where: short stacking energy: -251.294 Base-Backbone interact. energy: -0.248 local terms energy: -274.597562 where: bonds (distance) C4'-P energy: -52.140 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -70.741 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: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -750.768233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.768233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.768233 (E_RNA) where: Base-Base interactions energy: -511.416 where: short stacking energy: -233.818 Base-Backbone interact. energy: -1.233 local terms energy: -238.120030 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -724.666356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.666356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.666356 (E_RNA) where: Base-Base interactions energy: -485.632 where: short stacking energy: -199.365 Base-Backbone interact. energy: -1.052 local terms energy: -237.982302 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -34.961 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -629.050286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.050286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.050286 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -200.832 Base-Backbone interact. energy: 0.616 local terms energy: -216.817122 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -551.087297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.087297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087297 (E_RNA) where: Base-Base interactions energy: -339.162 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.678 local terms energy: -211.247571 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -507.815781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.815781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.815781 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -164.877 Base-Backbone interact. energy: 1.678 local terms energy: -181.013856 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -339.863029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.863029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.863029 (E_RNA) where: Base-Base interactions energy: -187.566 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.828 local terms energy: -151.468980 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -296.309661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.309661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.309661 (E_RNA) where: Base-Base interactions energy: -160.178 where: short stacking energy: -88.833 Base-Backbone interact. energy: -0.617 local terms energy: -135.515147 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -938.892249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.892249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.892249 (E_RNA) where: Base-Base interactions energy: -652.487 where: short stacking energy: -277.574 Base-Backbone interact. energy: -0.274 local terms energy: -286.131149 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -876.420697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.420697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.420697 (E_RNA) where: Base-Base interactions energy: -608.301 where: short stacking energy: -264.426 Base-Backbone interact. energy: -1.580 local terms energy: -266.539908 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -77.562 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: 264 Temperature: 1.000000 Total energy: -845.737172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.737172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.737172 (E_RNA) where: Base-Base interactions energy: -585.255 where: short stacking energy: -252.996 Base-Backbone interact. energy: -0.124 local terms energy: -260.357584 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -77.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -753.977776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.977776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.977776 (E_RNA) where: Base-Base interactions energy: -502.545 where: short stacking energy: -240.790 Base-Backbone interact. energy: 2.004 local terms energy: -253.437012 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -724.776365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.776365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.776365 (E_RNA) where: Base-Base interactions energy: -480.399 where: short stacking energy: -217.134 Base-Backbone interact. energy: -1.793 local terms energy: -242.584493 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -59.005 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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -646.073959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.073959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.073959 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -193.370 Base-Backbone interact. energy: -0.599 local terms energy: -231.460580 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -54.105 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -61.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -563.253497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.253497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253497 (E_RNA) where: Base-Base interactions energy: -347.718 where: short stacking energy: -181.586 Base-Backbone interact. energy: 2.040 local terms energy: -217.575580 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -55.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -481.212069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.212069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.212069 (E_RNA) where: Base-Base interactions energy: -309.158 where: short stacking energy: -144.534 Base-Backbone interact. energy: 1.145 local terms energy: -173.198904 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -27.142 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: 264 Temperature: 1.300000 Total energy: -329.517008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.517008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.517008 (E_RNA) where: Base-Base interactions energy: -187.696 where: short stacking energy: -98.176 Base-Backbone interact. energy: 1.200 local terms energy: -143.021384 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -300.611009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.611009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.611009 (E_RNA) where: Base-Base interactions energy: -163.579 where: short stacking energy: -86.719 Base-Backbone interact. energy: -1.588 local terms energy: -135.443735 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -935.546376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.546376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.546376 (E_RNA) where: Base-Base interactions energy: -648.931 where: short stacking energy: -269.314 Base-Backbone interact. energy: -0.908 local terms energy: -285.707680 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -79.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -875.749593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.749593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.749593 (E_RNA) where: Base-Base interactions energy: -614.181 where: short stacking energy: -274.070 Base-Backbone interact. energy: -0.968 local terms energy: -260.600607 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -74.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -831.180063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.180063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.180063 (E_RNA) where: Base-Base interactions energy: -557.727 where: short stacking energy: -240.262 Base-Backbone interact. energy: -1.117 local terms energy: -272.335697 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -76.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -749.077952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.077952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.077952 (E_RNA) where: Base-Base interactions energy: -498.662 where: short stacking energy: -221.205 Base-Backbone interact. energy: -0.256 local terms energy: -250.159511 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -728.308406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.308406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.308406 (E_RNA) where: Base-Base interactions energy: -502.292 where: short stacking energy: -229.972 Base-Backbone interact. energy: -1.151 local terms energy: -224.865139 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -634.313129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.313129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.313129 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -198.298 Base-Backbone interact. energy: -0.837 local terms energy: -220.546509 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -50.978 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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.368100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.368100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368100 (E_RNA) where: Base-Base interactions energy: -352.094 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.275 local terms energy: -205.999197 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -528.150267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.150267 (E_RNA) where: Base-Base interactions energy: -319.897 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.081 local terms energy: -208.172276 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -35.731 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: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -352.194054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.194054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194054 (E_RNA) where: Base-Base interactions energy: -189.576 where: short stacking energy: -98.424 Base-Backbone interact. energy: -1.201 local terms energy: -161.417335 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -16.553 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -312.794378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.794378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.794378 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.146 local terms energy: -153.118828 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -940.402114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.402114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.402114 (E_RNA) where: Base-Base interactions energy: -654.838 where: short stacking energy: -281.927 Base-Backbone interact. energy: -0.745 local terms energy: -284.818391 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -84.422 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -873.319862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.319862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.319862 (E_RNA) where: Base-Base interactions energy: -615.713 where: short stacking energy: -246.326 Base-Backbone interact. energy: -1.038 local terms energy: -256.568566 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -76.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -771.669831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.669831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.669831 (E_RNA) where: Base-Base interactions energy: -508.553 where: short stacking energy: -235.098 Base-Backbone interact. energy: -0.738 local terms energy: -262.378463 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -67.018 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -796.704981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.704981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.704981 (E_RNA) where: Base-Base interactions energy: -522.552 where: short stacking energy: -243.354 Base-Backbone interact. energy: -0.739 local terms energy: -273.414297 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -73.008 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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -742.965951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.965951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.965951 (E_RNA) where: Base-Base interactions energy: -510.047 where: short stacking energy: -220.394 Base-Backbone interact. energy: -1.679 local terms energy: -231.239638 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -632.600581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.600581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.600581 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -193.497 Base-Backbone interact. energy: -0.287 local terms energy: -211.616635 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -531.801200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.801200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.801200 (E_RNA) where: Base-Base interactions energy: -325.351 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.624 local terms energy: -205.826035 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -527.379133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.379133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379133 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.402 local terms energy: -182.572222 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -353.877499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.877499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.877499 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -108.908 Base-Backbone interact. energy: -1.314 local terms energy: -155.661700 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -215.256066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.256066 (E_RNA) where: Base-Base interactions energy: -75.409 where: short stacking energy: -53.979 Base-Backbone interact. energy: 0.440 local terms energy: -140.287519 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: 1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -941.594070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.594070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.594070 (E_RNA) where: Base-Base interactions energy: -650.652 where: short stacking energy: -284.436 Base-Backbone interact. energy: -0.261 local terms energy: -290.681310 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -64.073 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -83.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -881.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.342011 (E_RNA) where: Base-Base interactions energy: -608.999 where: short stacking energy: -259.710 Base-Backbone interact. energy: -1.733 local terms energy: -270.610253 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -76.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -748.104863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.104863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.104863 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -212.854 Base-Backbone interact. energy: -0.706 local terms energy: -261.251528 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -827.014369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.014369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.014369 (E_RNA) where: Base-Base interactions energy: -559.743 where: short stacking energy: -270.712 Base-Backbone interact. energy: 0.411 local terms energy: -267.682758 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -738.819290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.819290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.819290 (E_RNA) where: Base-Base interactions energy: -498.218 where: short stacking energy: -228.032 Base-Backbone interact. energy: -0.098 local terms energy: -240.503506 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -36.048 tors. eta vs tors. theta energy: -63.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -657.031312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.031312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.031312 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -224.897 Base-Backbone interact. energy: -0.069 local terms energy: -218.346912 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -63.123 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: 267 Temperature: 1.200000 Total energy: -529.051896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.051896 (E_RNA) where: Base-Base interactions energy: -333.797 where: short stacking energy: -156.801 Base-Backbone interact. energy: 2.113 local terms energy: -197.367930 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -34.197 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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -521.206479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.206479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.206479 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -163.252 Base-Backbone interact. energy: 0.534 local terms energy: -192.443489 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -370.497752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.497752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497752 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -92.750 Base-Backbone interact. energy: 1.135 local terms energy: -184.219125 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -264.592142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592142 (E_RNA) where: Base-Base interactions energy: -115.365 where: short stacking energy: -77.183 Base-Backbone interact. energy: 1.723 local terms energy: -150.950083 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -925.474256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.474256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.474256 (E_RNA) where: Base-Base interactions energy: -649.563 where: short stacking energy: -271.364 Base-Backbone interact. energy: 3.231 local terms energy: -279.142475 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -84.749 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: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -895.294633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.294633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.294633 (E_RNA) where: Base-Base interactions energy: -621.460 where: short stacking energy: -271.714 Base-Backbone interact. energy: -0.855 local terms energy: -272.979249 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -76.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -827.880341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.880341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.880341 (E_RNA) where: Base-Base interactions energy: -571.386 where: short stacking energy: -244.044 Base-Backbone interact. energy: -1.331 local terms energy: -255.164199 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -764.239303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.239303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.239303 (E_RNA) where: Base-Base interactions energy: -495.183 where: short stacking energy: -206.762 Base-Backbone interact. energy: -0.934 local terms energy: -268.121993 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -72.507 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -685.201814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.201814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.201814 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -230.150 Base-Backbone interact. energy: -0.094 local terms energy: -242.326355 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -68.159 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -697.818373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.818373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.818373 (E_RNA) where: Base-Base interactions energy: -464.258 where: short stacking energy: -200.000 Base-Backbone interact. energy: -1.157 local terms energy: -232.402773 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -51.113 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -538.486755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.486755 (E_RNA) where: Base-Base interactions energy: -326.127 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.256 local terms energy: -212.104148 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -509.291719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.291719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.291719 (E_RNA) where: Base-Base interactions energy: -299.233 where: short stacking energy: -137.883 Base-Backbone interact. energy: 0.601 local terms energy: -210.660012 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -342.568353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.568353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.568353 (E_RNA) where: Base-Base interactions energy: -172.256 where: short stacking energy: -89.811 Base-Backbone interact. energy: -2.733 local terms energy: -167.578946 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -1.819 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -228.117811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.117811 (E_RNA) where: Base-Base interactions energy: -73.711 where: short stacking energy: -59.665 Base-Backbone interact. energy: 0.243 local terms energy: -154.649858 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -940.914996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.914996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.914996 (E_RNA) where: Base-Base interactions energy: -659.600 where: short stacking energy: -271.924 Base-Backbone interact. energy: -1.626 local terms energy: -279.688586 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -896.111581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.111581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.111581 (E_RNA) where: Base-Base interactions energy: -614.202 where: short stacking energy: -272.569 Base-Backbone interact. energy: 0.075 local terms energy: -281.984036 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -82.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -807.810092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.810092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.810092 (E_RNA) where: Base-Base interactions energy: -557.707 where: short stacking energy: -240.913 Base-Backbone interact. energy: 0.436 local terms energy: -250.539706 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -70.037 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -753.037433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.037433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.037433 (E_RNA) where: Base-Base interactions energy: -500.696 where: short stacking energy: -231.863 Base-Backbone interact. energy: -0.490 local terms energy: -251.851376 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -678.656954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.656954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.656954 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -215.689 Base-Backbone interact. energy: -0.371 local terms energy: -235.356282 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -688.174786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.174786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.174786 (E_RNA) where: Base-Base interactions energy: -456.766 where: short stacking energy: -186.155 Base-Backbone interact. energy: -0.486 local terms energy: -230.922978 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -56.270 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -539.276246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.276246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276246 (E_RNA) where: Base-Base interactions energy: -333.867 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.294 local terms energy: -205.114868 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -48.970 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -510.822129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.822129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.822129 (E_RNA) where: Base-Base interactions energy: -325.737 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.137 local terms energy: -184.947321 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -345.012831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.012831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.012831 (E_RNA) where: Base-Base interactions energy: -194.150 where: short stacking energy: -111.956 Base-Backbone interact. energy: 2.729 local terms energy: -153.590989 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -226.415769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.415769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.415769 (E_RNA) where: Base-Base interactions energy: -79.841 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.822 local terms energy: -145.753229 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: 5.744 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: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -927.757175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.757175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.757175 (E_RNA) where: Base-Base interactions energy: -643.232 where: short stacking energy: -263.356 Base-Backbone interact. energy: 0.599 local terms energy: -285.124036 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -83.913 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -884.320069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.320069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.320069 (E_RNA) where: Base-Base interactions energy: -612.462 where: short stacking energy: -262.709 Base-Backbone interact. energy: 1.287 local terms energy: -273.144405 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -53.454 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -77.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -827.270736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.270736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.270736 (E_RNA) where: Base-Base interactions energy: -561.127 where: short stacking energy: -246.346 Base-Backbone interact. energy: -0.568 local terms energy: -265.576070 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -69.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -747.048627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.048627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.048627 (E_RNA) where: Base-Base interactions energy: -495.477 where: short stacking energy: -230.757 Base-Backbone interact. energy: 0.202 local terms energy: -251.773447 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -732.143623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.143623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.143623 (E_RNA) where: Base-Base interactions energy: -496.345 where: short stacking energy: -211.003 Base-Backbone interact. energy: -1.092 local terms energy: -234.706371 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -49.785 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -684.320582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.320582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.320582 (E_RNA) where: Base-Base interactions energy: -446.914 where: short stacking energy: -206.983 Base-Backbone interact. energy: 2.108 local terms energy: -239.514536 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -60.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -507.572952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.572952 (E_RNA) where: Base-Base interactions energy: -317.586 where: short stacking energy: -138.204 Base-Backbone interact. energy: -1.164 local terms energy: -188.823218 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -510.394988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.394988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394988 (E_RNA) where: Base-Base interactions energy: -342.475 where: short stacking energy: -140.986 Base-Backbone interact. energy: -1.000 local terms energy: -166.920032 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -26.097 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -346.724287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.724287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.724287 (E_RNA) where: Base-Base interactions energy: -189.923 where: short stacking energy: -97.907 Base-Backbone interact. energy: -0.072 local terms energy: -156.729285 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -217.117876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.117876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.117876 (E_RNA) where: Base-Base interactions energy: -78.800 where: short stacking energy: -45.493 Base-Backbone interact. energy: 0.539 local terms energy: -138.857353 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: 5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -927.718972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.718972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.718972 (E_RNA) where: Base-Base interactions energy: -634.106 where: short stacking energy: -275.329 Base-Backbone interact. energy: -0.805 local terms energy: -292.807395 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -80.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -883.780333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.780333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.780333 (E_RNA) where: Base-Base interactions energy: -611.384 where: short stacking energy: -276.403 Base-Backbone interact. energy: 1.238 local terms energy: -273.633526 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -75.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -811.017676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.017676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.017676 (E_RNA) where: Base-Base interactions energy: -544.552 where: short stacking energy: -248.105 Base-Backbone interact. energy: -1.753 local terms energy: -264.713068 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -77.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -747.671824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.671824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.671824 (E_RNA) where: Base-Base interactions energy: -508.293 where: short stacking energy: -226.409 Base-Backbone interact. energy: -0.468 local terms energy: -238.910716 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -742.521266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.521266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.521266 (E_RNA) where: Base-Base interactions energy: -496.478 where: short stacking energy: -218.845 Base-Backbone interact. energy: -3.332 local terms energy: -242.711817 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -640.206807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.206807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.206807 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -202.512 Base-Backbone interact. energy: -0.920 local terms energy: -235.035496 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -537.228791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.228791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228791 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -167.010 Base-Backbone interact. energy: -1.347 local terms energy: -182.098635 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -490.863878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.863878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.863878 (E_RNA) where: Base-Base interactions energy: -312.379 where: short stacking energy: -148.094 Base-Backbone interact. energy: 0.134 local terms energy: -178.618679 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -368.274140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.274140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.274140 (E_RNA) where: Base-Base interactions energy: -205.282 where: short stacking energy: -119.200 Base-Backbone interact. energy: 0.120 local terms energy: -163.112282 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -232.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.411153 (E_RNA) where: Base-Base interactions energy: -78.252 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.977 local terms energy: -153.181580 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: 0.988 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -929.299456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.299456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.299456 (E_RNA) where: Base-Base interactions energy: -656.666 where: short stacking energy: -271.697 Base-Backbone interact. energy: -0.923 local terms energy: -271.711155 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -80.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -879.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.295350 (E_RNA) where: Base-Base interactions energy: -619.084 where: short stacking energy: -281.861 Base-Backbone interact. energy: -0.262 local terms energy: -259.949888 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -56.817 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -78.879 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -811.810031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.810031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.810031 (E_RNA) where: Base-Base interactions energy: -546.002 where: short stacking energy: -246.570 Base-Backbone interact. energy: -0.203 local terms energy: -265.605390 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -39.420 tors. eta vs tors. theta energy: -77.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -750.456808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.456808 (E_RNA) where: Base-Base interactions energy: -517.970 where: short stacking energy: -234.069 Base-Backbone interact. energy: -1.678 local terms energy: -230.809460 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -64.639 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -774.600528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.600528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.600528 (E_RNA) where: Base-Base interactions energy: -518.768 where: short stacking energy: -229.582 Base-Backbone interact. energy: -0.350 local terms energy: -255.483075 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -75.186 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: 272 Temperature: 1.150000 Total energy: -615.955788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.955788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.955788 (E_RNA) where: Base-Base interactions energy: -386.531 where: short stacking energy: -199.918 Base-Backbone interact. energy: -0.915 local terms energy: -228.509642 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -549.070338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.070338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.070338 (E_RNA) where: Base-Base interactions energy: -335.681 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.573 local terms energy: -212.815814 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -49.946 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -477.222539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.222539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.222539 (E_RNA) where: Base-Base interactions energy: -290.991 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.311 local terms energy: -185.919901 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -327.673874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.673874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.673874 (E_RNA) where: Base-Base interactions energy: -167.319 where: short stacking energy: -95.757 Base-Backbone interact. energy: -1.763 local terms energy: -158.592487 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -6.986 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -234.372638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.372638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.372638 (E_RNA) where: Base-Base interactions energy: -74.572 where: short stacking energy: -74.313 Base-Backbone interact. energy: -1.332 local terms energy: -158.469402 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 3.535 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: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -943.263266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.263266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.263266 (E_RNA) where: Base-Base interactions energy: -659.507 where: short stacking energy: -274.937 Base-Backbone interact. energy: 0.037 local terms energy: -283.793226 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -49.957 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -46.668 tors. eta vs tors. theta energy: -81.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -898.328118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.328118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.328118 (E_RNA) where: Base-Base interactions energy: -617.177 where: short stacking energy: -261.882 Base-Backbone interact. energy: -1.262 local terms energy: -279.889993 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -75.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -817.364145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.364145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.364145 (E_RNA) where: Base-Base interactions energy: -544.771 where: short stacking energy: -267.728 Base-Backbone interact. energy: -1.375 local terms energy: -271.217634 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -83.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -745.138698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.138698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.138698 (E_RNA) where: Base-Base interactions energy: -506.130 where: short stacking energy: -233.313 Base-Backbone interact. energy: -0.592 local terms energy: -238.417213 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -35.232 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -716.590795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.590795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.590795 (E_RNA) where: Base-Base interactions energy: -479.432 where: short stacking energy: -223.290 Base-Backbone interact. energy: -1.859 local terms energy: -235.299983 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -35.333 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -604.554415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.554415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.554415 (E_RNA) where: Base-Base interactions energy: -382.209 where: short stacking energy: -181.632 Base-Backbone interact. energy: -0.822 local terms energy: -221.523226 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -55.853 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -566.509528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.509528 (E_RNA) where: Base-Base interactions energy: -379.654 where: short stacking energy: -182.698 Base-Backbone interact. energy: -1.252 local terms energy: -185.603516 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -35.885 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -489.774355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.774355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.774355 (E_RNA) where: Base-Base interactions energy: -308.468 where: short stacking energy: -126.021 Base-Backbone interact. energy: -1.162 local terms energy: -180.144051 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -353.433655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.433655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.433655 (E_RNA) where: Base-Base interactions energy: -196.040 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.670 local terms energy: -156.724044 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -235.681331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.681331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.681331 (E_RNA) where: Base-Base interactions energy: -72.515 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.212 local terms energy: -162.954349 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -892.690159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.690159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.690159 (E_RNA) where: Base-Base interactions energy: -626.973 where: short stacking energy: -269.189 Base-Backbone interact. energy: -1.685 local terms energy: -264.031881 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -73.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -914.921699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.921699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.921699 (E_RNA) where: Base-Base interactions energy: -642.919 where: short stacking energy: -276.351 Base-Backbone interact. energy: -0.637 local terms energy: -271.365053 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -85.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -809.534376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.534376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.534376 (E_RNA) where: Base-Base interactions energy: -539.981 where: short stacking energy: -240.513 Base-Backbone interact. energy: -0.899 local terms energy: -268.654800 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -728.740565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.740565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.740565 (E_RNA) where: Base-Base interactions energy: -485.676 where: short stacking energy: -228.410 Base-Backbone interact. energy: -0.789 local terms energy: -242.275674 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -64.786 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -712.158201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.158201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.158201 (E_RNA) where: Base-Base interactions energy: -481.842 where: short stacking energy: -212.983 Base-Backbone interact. energy: -0.200 local terms energy: -230.116163 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -37.912 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -65.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -620.103007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.103007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.103007 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -195.115 Base-Backbone interact. energy: -0.575 local terms energy: -214.980571 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -554.202803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.202803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.202803 (E_RNA) where: Base-Base interactions energy: -352.226 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.772 local terms energy: -201.205336 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -45.851 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: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -487.343274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.343274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.343274 (E_RNA) where: Base-Base interactions energy: -312.253 where: short stacking energy: -145.936 Base-Backbone interact. energy: -0.739 local terms energy: -174.351397 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -17.887 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -325.029363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.029363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.029363 (E_RNA) where: Base-Base interactions energy: -178.764 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.519 local terms energy: -145.746394 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -17.159 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: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -216.803856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.803856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.803856 (E_RNA) where: Base-Base interactions energy: -75.617 where: short stacking energy: -72.422 Base-Backbone interact. energy: -2.451 local terms energy: -138.735715 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: 2.032 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -914.895522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.895522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.895522 (E_RNA) where: Base-Base interactions energy: -643.310 where: short stacking energy: -283.877 Base-Backbone interact. energy: -2.008 local terms energy: -269.577051 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -79.463 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -921.162649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.162649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.162649 (E_RNA) where: Base-Base interactions energy: -639.342 where: short stacking energy: -272.394 Base-Backbone interact. energy: -1.118 local terms energy: -280.703263 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -81.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -813.081961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.081961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.081961 (E_RNA) where: Base-Base interactions energy: -543.736 where: short stacking energy: -244.603 Base-Backbone interact. energy: -0.509 local terms energy: -268.837206 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -75.609 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -738.299304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.299304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.299304 (E_RNA) where: Base-Base interactions energy: -482.823 where: short stacking energy: -226.389 Base-Backbone interact. energy: -0.296 local terms energy: -255.179926 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -60.959 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -745.587575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.587575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.587575 (E_RNA) where: Base-Base interactions energy: -499.926 where: short stacking energy: -232.571 Base-Backbone interact. energy: -0.404 local terms energy: -245.257929 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -54.006 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -641.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.626627 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -199.977 Base-Backbone interact. energy: 0.894 local terms energy: -219.335862 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -55.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -533.229020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229020 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.140 local terms energy: -188.803050 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -501.465508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465508 (E_RNA) where: Base-Base interactions energy: -309.525 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.329 local terms energy: -191.611112 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -329.719953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.719953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.719953 (E_RNA) where: Base-Base interactions energy: -161.517 where: short stacking energy: -91.456 Base-Backbone interact. energy: 0.459 local terms energy: -168.661682 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -9.166 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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -225.524311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.524311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524311 (E_RNA) where: Base-Base interactions energy: -71.744 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.587 local terms energy: -153.193076 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -25.808 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -944.497231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.497231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.497231 (E_RNA) where: Base-Base interactions energy: -654.382 where: short stacking energy: -286.934 Base-Backbone interact. energy: -0.857 local terms energy: -289.258624 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -84.303 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: 276 Temperature: 0.950000 Total energy: -912.445703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.445703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.445703 (E_RNA) where: Base-Base interactions energy: -634.292 where: short stacking energy: -279.697 Base-Backbone interact. energy: -1.014 local terms energy: -277.140309 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -79.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -819.276836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.276836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.276836 (E_RNA) where: Base-Base interactions energy: -565.441 where: short stacking energy: -227.922 Base-Backbone interact. energy: -1.112 local terms energy: -252.724530 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -725.406840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.406840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.406840 (E_RNA) where: Base-Base interactions energy: -476.563 where: short stacking energy: -222.895 Base-Backbone interact. energy: -0.963 local terms energy: -247.880822 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -66.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -722.077197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.077197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.077197 (E_RNA) where: Base-Base interactions energy: -484.024 where: short stacking energy: -211.745 Base-Backbone interact. energy: 0.592 local terms energy: -238.644618 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -629.113186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.113186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.113186 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -187.917 Base-Backbone interact. energy: -0.419 local terms energy: -219.304801 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -505.136569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.136569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.136569 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.741 local terms energy: -197.475277 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -36.860 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -491.644775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.644775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.644775 (E_RNA) where: Base-Base interactions energy: -305.841 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.990 local terms energy: -184.814227 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -342.146274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.146274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.146274 (E_RNA) where: Base-Base interactions energy: -192.284 where: short stacking energy: -93.625 Base-Backbone interact. energy: 3.170 local terms energy: -153.031838 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -20.216 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -235.175268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.175268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.175268 (E_RNA) where: Base-Base interactions energy: -86.947 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.323 local terms energy: -147.906137 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -941.953695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.953695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.953695 (E_RNA) where: Base-Base interactions energy: -658.865 where: short stacking energy: -282.626 Base-Backbone interact. energy: -0.536 local terms energy: -282.552990 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -83.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -890.522150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.522150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.522150 (E_RNA) where: Base-Base interactions energy: -624.025 where: short stacking energy: -264.212 Base-Backbone interact. energy: -3.066 local terms energy: -263.431598 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -76.269 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: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -823.880443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.880443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.880443 (E_RNA) where: Base-Base interactions energy: -548.023 where: short stacking energy: -241.453 Base-Backbone interact. energy: -0.821 local terms energy: -275.037095 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -77.662 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -748.314473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.314473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.314473 (E_RNA) where: Base-Base interactions energy: -512.360 where: short stacking energy: -229.763 Base-Backbone interact. energy: -0.617 local terms energy: -235.337154 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -59.853 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -732.161708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.161708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.161708 (E_RNA) where: Base-Base interactions energy: -482.630 where: short stacking energy: -220.237 Base-Backbone interact. energy: -0.917 local terms energy: -248.614563 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -51.260 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -644.949833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.949833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.949833 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -196.716 Base-Backbone interact. energy: -0.176 local terms energy: -234.359356 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -53.461 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -516.715738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.715738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.715738 (E_RNA) where: Base-Base interactions energy: -319.683 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.054 local terms energy: -196.979328 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -493.488365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.488365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.488365 (E_RNA) where: Base-Base interactions energy: -305.166 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.576 local terms energy: -187.746963 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -359.539481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.539481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.539481 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -78.231 Base-Backbone interact. energy: -1.353 local terms energy: -157.496416 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -233.125998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.125998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.125998 (E_RNA) where: Base-Base interactions energy: -78.485 where: short stacking energy: -50.672 Base-Backbone interact. energy: 0.523 local terms energy: -155.163806 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: 8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -945.418823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.418823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.418823 (E_RNA) where: Base-Base interactions energy: -660.126 where: short stacking energy: -291.117 Base-Backbone interact. energy: 0.230 local terms energy: -285.523647 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -84.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -876.958612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.958612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.958612 (E_RNA) where: Base-Base interactions energy: -609.991 where: short stacking energy: -264.430 Base-Backbone interact. energy: -0.902 local terms energy: -266.065551 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -818.214650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.214650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.214650 (E_RNA) where: Base-Base interactions energy: -560.131 where: short stacking energy: -246.616 Base-Backbone interact. energy: -0.122 local terms energy: -257.961632 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -73.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -744.007197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.007197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.007197 (E_RNA) where: Base-Base interactions energy: -486.692 where: short stacking energy: -217.862 Base-Backbone interact. energy: 0.593 local terms energy: -257.908657 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -704.264102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.264102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.264102 (E_RNA) where: Base-Base interactions energy: -469.766 where: short stacking energy: -214.787 Base-Backbone interact. energy: 0.237 local terms energy: -234.734946 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -65.261 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -637.291820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.291820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.291820 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -192.960 Base-Backbone interact. energy: -0.009 local terms energy: -223.923947 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -54.831 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -554.555814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.555814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555814 (E_RNA) where: Base-Base interactions energy: -348.786 where: short stacking energy: -165.528 Base-Backbone interact. energy: -1.417 local terms energy: -204.352256 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -45.197 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -504.938404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.938404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938404 (E_RNA) where: Base-Base interactions energy: -321.582 where: short stacking energy: -153.974 Base-Backbone interact. energy: 0.533 local terms energy: -183.889128 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -32.229 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: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -339.353264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.353264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.353264 (E_RNA) where: Base-Base interactions energy: -171.074 where: short stacking energy: -93.479 Base-Backbone interact. energy: -1.619 local terms energy: -166.660511 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -6.992 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: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -243.580004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.580004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.580004 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -73.724 Base-Backbone interact. energy: 0.912 local terms energy: -142.966114 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -934.696252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.696252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.696252 (E_RNA) where: Base-Base interactions energy: -655.438 where: short stacking energy: -284.101 Base-Backbone interact. energy: -0.398 local terms energy: -278.860222 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -84.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -885.604488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.604488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.604488 (E_RNA) where: Base-Base interactions energy: -625.559 where: short stacking energy: -254.006 Base-Backbone interact. energy: -1.183 local terms energy: -258.862380 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -823.380830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.380830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.380830 (E_RNA) where: Base-Base interactions energy: -562.878 where: short stacking energy: -252.448 Base-Backbone interact. energy: -1.818 local terms energy: -258.685546 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -73.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -747.357429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.357429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.357429 (E_RNA) where: Base-Base interactions energy: -496.358 where: short stacking energy: -223.073 Base-Backbone interact. energy: 0.705 local terms energy: -251.704586 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -722.607115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.607115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.607115 (E_RNA) where: Base-Base interactions energy: -489.282 where: short stacking energy: -230.040 Base-Backbone interact. energy: -0.404 local terms energy: -232.921152 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -50.629 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -65.643 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: 279 Temperature: 1.150000 Total energy: -632.931471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.931471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.931471 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -191.276 Base-Backbone interact. energy: -0.711 local terms energy: -187.216799 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -48.172 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: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -527.398601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.398601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398601 (E_RNA) where: Base-Base interactions energy: -324.241 where: short stacking energy: -158.023 Base-Backbone interact. energy: -1.182 local terms energy: -201.975380 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -540.412357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.412357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.412357 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -165.402 Base-Backbone interact. energy: 1.552 local terms energy: -185.993351 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.953 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: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -378.114326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114326 (E_RNA) where: Base-Base interactions energy: -192.839 where: short stacking energy: -100.015 Base-Backbone interact. energy: 1.305 local terms energy: -186.579700 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -211.343867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.343867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.343867 (E_RNA) where: Base-Base interactions energy: -71.952 where: short stacking energy: -48.276 Base-Backbone interact. energy: -1.721 local terms energy: -137.670795 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -36.515 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: 9.554 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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -928.817590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.817590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.817590 (E_RNA) where: Base-Base interactions energy: -653.680 where: short stacking energy: -276.885 Base-Backbone interact. energy: -1.112 local terms energy: -274.025778 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -81.910 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -889.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.103502 (E_RNA) where: Base-Base interactions energy: -617.404 where: short stacking energy: -249.565 Base-Backbone interact. energy: -1.350 local terms energy: -270.349512 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -832.572427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.572427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.572427 (E_RNA) where: Base-Base interactions energy: -560.455 where: short stacking energy: -250.935 Base-Backbone interact. energy: -0.786 local terms energy: -271.331919 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -741.004272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.004272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.004272 (E_RNA) where: Base-Base interactions energy: -502.143 where: short stacking energy: -235.429 Base-Backbone interact. energy: 0.666 local terms energy: -239.527910 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -69.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -714.942003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.942003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.942003 (E_RNA) where: Base-Base interactions energy: -480.239 where: short stacking energy: -215.633 Base-Backbone interact. energy: 1.096 local terms energy: -235.799037 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -37.119 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -658.033295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.033295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.033295 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -192.689 Base-Backbone interact. energy: -0.390 local terms energy: -232.421716 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -518.981391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.981391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.981391 (E_RNA) where: Base-Base interactions energy: -317.702 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.906 local terms energy: -200.373394 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -33.082 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -452.255019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.255019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.255019 (E_RNA) where: Base-Base interactions energy: -281.547 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.360 local terms energy: -170.347518 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -354.186232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.186232 (E_RNA) where: Base-Base interactions energy: -204.578 where: short stacking energy: -110.720 Base-Backbone interact. energy: 1.038 local terms energy: -150.645826 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -214.451317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.451317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.451317 (E_RNA) where: Base-Base interactions energy: -86.695 where: short stacking energy: -56.579 Base-Backbone interact. energy: -1.245 local terms energy: -126.511723 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: 11.168 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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -936.354427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.354427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.354427 (E_RNA) where: Base-Base interactions energy: -648.088 where: short stacking energy: -274.285 Base-Backbone interact. energy: -4.475 local terms energy: -283.791575 where: bonds (distance) C4'-P energy: -58.151 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -39.202 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -901.353974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.353974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.353974 (E_RNA) where: Base-Base interactions energy: -625.547 where: short stacking energy: -270.667 Base-Backbone interact. energy: -1.203 local terms energy: -274.603888 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -73.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -818.247782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.247782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.247782 (E_RNA) where: Base-Base interactions energy: -562.749 where: short stacking energy: -255.474 Base-Backbone interact. energy: -0.573 local terms energy: -254.925913 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -73.402 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -724.645475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.645475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.645475 (E_RNA) where: Base-Base interactions energy: -485.985 where: short stacking energy: -228.983 Base-Backbone interact. energy: -0.235 local terms energy: -238.425581 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -34.342 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: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -718.495356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.495356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.495356 (E_RNA) where: Base-Base interactions energy: -494.343 where: short stacking energy: -208.367 Base-Backbone interact. energy: -1.615 local terms energy: -222.536988 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -54.081 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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -654.084014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.084014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.084014 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -204.721 Base-Backbone interact. energy: 1.400 local terms energy: -229.040123 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -31.819 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -502.363564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.363564 (E_RNA) where: Base-Base interactions energy: -312.785 where: short stacking energy: -150.993 Base-Backbone interact. energy: 1.467 local terms energy: -191.045434 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -437.280324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.280324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.280324 (E_RNA) where: Base-Base interactions energy: -271.551 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.338 local terms energy: -165.391646 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -320.626043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.626043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.626043 (E_RNA) where: Base-Base interactions energy: -173.315 where: short stacking energy: -102.996 Base-Backbone interact. energy: -1.497 local terms energy: -145.813476 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -250.232025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.232025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.232025 (E_RNA) where: Base-Base interactions energy: -115.326 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.722 local terms energy: -134.183930 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -935.896795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.896795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.896795 (E_RNA) where: Base-Base interactions energy: -659.588 where: short stacking energy: -266.327 Base-Backbone interact. energy: -0.919 local terms energy: -275.390169 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -45.189 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -895.531612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.531612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.531612 (E_RNA) where: Base-Base interactions energy: -610.252 where: short stacking energy: -260.939 Base-Backbone interact. energy: -2.669 local terms energy: -282.609972 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -837.391311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.391311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.391311 (E_RNA) where: Base-Base interactions energy: -573.637 where: short stacking energy: -266.452 Base-Backbone interact. energy: 1.041 local terms energy: -264.795370 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -80.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -740.033478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.033478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.033478 (E_RNA) where: Base-Base interactions energy: -492.640 where: short stacking energy: -239.593 Base-Backbone interact. energy: -0.876 local terms energy: -246.517550 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -70.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -733.429155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.429155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.429155 (E_RNA) where: Base-Base interactions energy: -491.825 where: short stacking energy: -208.727 Base-Backbone interact. energy: -0.212 local terms energy: -241.392454 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -52.702 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -674.163390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.163390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.163390 (E_RNA) where: Base-Base interactions energy: -458.841 where: short stacking energy: -220.511 Base-Backbone interact. energy: -0.345 local terms energy: -214.977814 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -60.117 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: 282 Temperature: 1.200000 Total energy: -519.225534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225534 (E_RNA) where: Base-Base interactions energy: -339.097 where: short stacking energy: -158.116 Base-Backbone interact. energy: -1.405 local terms energy: -178.723649 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -28.291 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -437.052072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.052072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.052072 (E_RNA) where: Base-Base interactions energy: -262.973 where: short stacking energy: -120.425 Base-Backbone interact. energy: -0.892 local terms energy: -173.187671 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -326.171125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.171125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.171125 (E_RNA) where: Base-Base interactions energy: -163.240 where: short stacking energy: -91.734 Base-Backbone interact. energy: -0.879 local terms energy: -162.052515 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -38.338 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -246.917072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.917072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.917072 (E_RNA) where: Base-Base interactions energy: -105.435 where: short stacking energy: -66.765 Base-Backbone interact. energy: -0.538 local terms energy: -140.943524 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -939.051680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.051680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.051680 (E_RNA) where: Base-Base interactions energy: -654.098 where: short stacking energy: -279.344 Base-Backbone interact. energy: 0.124 local terms energy: -285.077489 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -54.268 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -81.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -906.396390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.396390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.396390 (E_RNA) where: Base-Base interactions energy: -615.865 where: short stacking energy: -270.104 Base-Backbone interact. energy: -1.654 local terms energy: -288.877253 where: bonds (distance) C4'-P energy: -51.656 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -82.440 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -834.820187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.820187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.820187 (E_RNA) where: Base-Base interactions energy: -566.748 where: short stacking energy: -260.973 Base-Backbone interact. energy: -1.175 local terms energy: -266.897466 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -82.017 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -756.340171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.340171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.340171 (E_RNA) where: Base-Base interactions energy: -504.213 where: short stacking energy: -225.711 Base-Backbone interact. energy: -1.496 local terms energy: -250.630860 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -72.460 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: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -720.426583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.426583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.426583 (E_RNA) where: Base-Base interactions energy: -483.106 where: short stacking energy: -222.227 Base-Backbone interact. energy: -0.368 local terms energy: -236.952837 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -667.501604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.501604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.501604 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -197.973 Base-Backbone interact. energy: -0.186 local terms energy: -232.388207 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -575.574458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.574458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574458 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.281 local terms energy: -205.172600 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -46.220 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: 283 Temperature: 1.250000 Total energy: -377.915899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.915899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915899 (E_RNA) where: Base-Base interactions energy: -191.034 where: short stacking energy: -120.502 Base-Backbone interact. energy: -2.519 local terms energy: -184.363224 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -19.351 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -376.427272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.427272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.427272 (E_RNA) where: Base-Base interactions energy: -234.443 where: short stacking energy: -115.618 Base-Backbone interact. energy: 3.721 local terms energy: -145.705428 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -217.372373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.372373 (E_RNA) where: Base-Base interactions energy: -82.260 where: short stacking energy: -67.732 Base-Backbone interact. energy: 1.830 local terms energy: -136.942390 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: 11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -943.235940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.235940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.235940 (E_RNA) where: Base-Base interactions energy: -669.882 where: short stacking energy: -291.021 Base-Backbone interact. energy: 3.091 local terms energy: -276.445570 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -80.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -885.058231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.058231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.058231 (E_RNA) where: Base-Base interactions energy: -612.442 where: short stacking energy: -260.551 Base-Backbone interact. energy: -1.279 local terms energy: -271.337439 where: bonds (distance) C4'-P energy: -56.767 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -72.924 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: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -811.861350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.861350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.861350 (E_RNA) where: Base-Base interactions energy: -537.175 where: short stacking energy: -248.759 Base-Backbone interact. energy: -0.307 local terms energy: -274.379079 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -728.971793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.971793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.971793 (E_RNA) where: Base-Base interactions energy: -502.184 where: short stacking energy: -217.430 Base-Backbone interact. energy: 0.644 local terms energy: -227.431254 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -54.731 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -739.528812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.528812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.528812 (E_RNA) where: Base-Base interactions energy: -489.063 where: short stacking energy: -217.305 Base-Backbone interact. energy: -0.867 local terms energy: -249.598874 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -35.227 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -666.204244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.204244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.204244 (E_RNA) where: Base-Base interactions energy: -457.381 where: short stacking energy: -191.429 Base-Backbone interact. energy: -0.291 local terms energy: -208.531770 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -55.474 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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -565.422272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422272 (E_RNA) where: Base-Base interactions energy: -375.220 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.950 local terms energy: -189.251657 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -363.978989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.978989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978989 (E_RNA) where: Base-Base interactions energy: -186.017 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.844 local terms energy: -177.117361 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -340.591198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.591198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.591198 (E_RNA) where: Base-Base interactions energy: -183.010 where: short stacking energy: -103.693 Base-Backbone interact. energy: -0.941 local terms energy: -156.640437 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -222.725709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.725709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.725709 (E_RNA) where: Base-Base interactions energy: -75.905 where: short stacking energy: -73.321 Base-Backbone interact. energy: 2.631 local terms energy: -149.451505 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: 6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -935.771720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.771720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.771720 (E_RNA) where: Base-Base interactions energy: -654.987 where: short stacking energy: -272.972 Base-Backbone interact. energy: -0.897 local terms energy: -279.887000 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -892.435568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.435568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.435568 (E_RNA) where: Base-Base interactions energy: -614.187 where: short stacking energy: -262.033 Base-Backbone interact. energy: -0.818 local terms energy: -277.430661 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -77.867 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -813.007065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.007065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.007065 (E_RNA) where: Base-Base interactions energy: -554.504 where: short stacking energy: -259.938 Base-Backbone interact. energy: -1.263 local terms energy: -257.239840 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -73.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -773.218017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.218017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.218017 (E_RNA) where: Base-Base interactions energy: -520.941 where: short stacking energy: -226.752 Base-Backbone interact. energy: -1.425 local terms energy: -250.852065 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -68.544 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: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -732.630075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.630075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.630075 (E_RNA) where: Base-Base interactions energy: -485.000 where: short stacking energy: -221.488 Base-Backbone interact. energy: 0.494 local terms energy: -248.123755 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -60.598 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: 285 Temperature: 1.150000 Total energy: -650.431129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.431129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.431129 (E_RNA) where: Base-Base interactions energy: -451.868 where: short stacking energy: -197.552 Base-Backbone interact. energy: 0.489 local terms energy: -199.052822 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -27.857 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -575.860088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860088 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -176.039 Base-Backbone interact. energy: -1.272 local terms energy: -185.531272 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -402.964187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.964187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.964187 (E_RNA) where: Base-Base interactions energy: -222.756 where: short stacking energy: -125.140 Base-Backbone interact. energy: -2.082 local terms energy: -178.125954 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -368.437513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.437513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.437513 (E_RNA) where: Base-Base interactions energy: -179.209 where: short stacking energy: -93.356 Base-Backbone interact. energy: 0.705 local terms energy: -189.933363 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -241.646234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.646234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.646234 (E_RNA) where: Base-Base interactions energy: -91.214 where: short stacking energy: -73.951 Base-Backbone interact. energy: 0.093 local terms energy: -150.524707 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -21.064 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -938.005472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.005472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.005472 (E_RNA) where: Base-Base interactions energy: -654.685 where: short stacking energy: -272.487 Base-Backbone interact. energy: -1.676 local terms energy: -281.644947 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -81.975 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -897.429006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.429006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.429006 (E_RNA) where: Base-Base interactions energy: -628.504 where: short stacking energy: -265.366 Base-Backbone interact. energy: -0.800 local terms energy: -268.125721 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -76.111 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: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -787.047491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.047491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.047491 (E_RNA) where: Base-Base interactions energy: -544.858 where: short stacking energy: -244.790 Base-Backbone interact. energy: -0.644 local terms energy: -241.545809 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -802.692025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.692025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.692025 (E_RNA) where: Base-Base interactions energy: -546.779 where: short stacking energy: -241.803 Base-Backbone interact. energy: -0.905 local terms energy: -255.007932 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -737.667290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.667290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.667290 (E_RNA) where: Base-Base interactions energy: -487.341 where: short stacking energy: -231.875 Base-Backbone interact. energy: -0.139 local terms energy: -250.187433 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -662.636167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.636167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.636167 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -183.009 Base-Backbone interact. energy: -2.743 local terms energy: -233.141669 where: bonds (distance) C4'-P energy: -47.527 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -594.784389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784389 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -177.625 Base-Backbone interact. energy: -0.190 local terms energy: -219.062759 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -340.412689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.412689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.412689 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -84.841 Base-Backbone interact. energy: -1.900 local terms energy: -156.865972 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -372.781790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.781790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781790 (E_RNA) where: Base-Base interactions energy: -215.474 where: short stacking energy: -121.713 Base-Backbone interact. energy: -1.699 local terms energy: -155.608393 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -3.544 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -229.377881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.377881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.377881 (E_RNA) where: Base-Base interactions energy: -82.297 where: short stacking energy: -65.099 Base-Backbone interact. energy: -1.696 local terms energy: -145.384991 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -918.761822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.761822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.761822 (E_RNA) where: Base-Base interactions energy: -642.622 where: short stacking energy: -277.380 Base-Backbone interact. energy: -0.657 local terms energy: -275.482962 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -81.602 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -895.842153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.842153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.842153 (E_RNA) where: Base-Base interactions energy: -614.328 where: short stacking energy: -270.595 Base-Backbone interact. energy: -1.704 local terms energy: -279.810134 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -784.593113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.593113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.593113 (E_RNA) where: Base-Base interactions energy: -539.017 where: short stacking energy: -251.662 Base-Backbone interact. energy: -0.614 local terms energy: -244.961975 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -73.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -760.263603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.263603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.263603 (E_RNA) where: Base-Base interactions energy: -520.755 where: short stacking energy: -230.851 Base-Backbone interact. energy: -0.983 local terms energy: -238.525160 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -63.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -730.846879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.846879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.846879 (E_RNA) where: Base-Base interactions energy: -479.638 where: short stacking energy: -215.477 Base-Backbone interact. energy: -0.205 local terms energy: -251.003692 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -71.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -665.288113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.288113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.288113 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -207.868 Base-Backbone interact. energy: -0.691 local terms energy: -229.074101 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -34.773 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: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -604.940091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940091 (E_RNA) where: Base-Base interactions energy: -397.925 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.670 local terms energy: -206.345304 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -389.366070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.366070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.366070 (E_RNA) where: Base-Base interactions energy: -222.449 where: short stacking energy: -99.268 Base-Backbone interact. energy: -1.050 local terms energy: -165.867590 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -16.730 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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -349.591429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.591429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.591429 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -110.972 Base-Backbone interact. energy: -1.792 local terms energy: -145.893662 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -227.520801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.520801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.520801 (E_RNA) where: Base-Base interactions energy: -111.621 where: short stacking energy: -75.689 Base-Backbone interact. energy: 0.842 local terms energy: -116.741176 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: 11.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -932.537929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.537929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.537929 (E_RNA) where: Base-Base interactions energy: -657.296 where: short stacking energy: -286.527 Base-Backbone interact. energy: -1.203 local terms energy: -274.039388 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -80.559 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: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -908.149388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.149388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.149388 (E_RNA) where: Base-Base interactions energy: -646.617 where: short stacking energy: -275.179 Base-Backbone interact. energy: -1.555 local terms energy: -259.978142 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -81.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -800.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.929811 (E_RNA) where: Base-Base interactions energy: -546.781 where: short stacking energy: -245.533 Base-Backbone interact. energy: 2.955 local terms energy: -257.103774 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -74.379 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: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -770.047959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.047959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.047959 (E_RNA) where: Base-Base interactions energy: -521.696 where: short stacking energy: -220.669 Base-Backbone interact. energy: -0.317 local terms energy: -248.034754 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -58.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -717.129112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.129112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.129112 (E_RNA) where: Base-Base interactions energy: -483.310 where: short stacking energy: -211.208 Base-Backbone interact. energy: -0.986 local terms energy: -232.832482 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -31.627 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -666.520980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.520980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.520980 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -193.298 Base-Backbone interact. energy: 0.104 local terms energy: -219.258689 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -53.790 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: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -602.381953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.381953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381953 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -158.884 Base-Backbone interact. energy: 1.679 local terms energy: -207.401564 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -350.230243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.230243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.230243 (E_RNA) where: Base-Base interactions energy: -173.329 where: short stacking energy: -72.862 Base-Backbone interact. energy: -1.705 local terms energy: -175.196453 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -348.017338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.017338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.017338 (E_RNA) where: Base-Base interactions energy: -187.535 where: short stacking energy: -107.545 Base-Backbone interact. energy: -0.790 local terms energy: -159.692026 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -235.814552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.814552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.814552 (E_RNA) where: Base-Base interactions energy: -82.109 where: short stacking energy: -67.060 Base-Backbone interact. energy: 0.772 local terms energy: -154.477474 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -940.108418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.108418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.108418 (E_RNA) where: Base-Base interactions energy: -656.757 where: short stacking energy: -275.382 Base-Backbone interact. energy: -0.763 local terms energy: -282.588530 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -80.718 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -894.724845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.724845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.724845 (E_RNA) where: Base-Base interactions energy: -611.782 where: short stacking energy: -274.077 Base-Backbone interact. energy: -0.639 local terms energy: -282.303783 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -85.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -811.205930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.205930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.205930 (E_RNA) where: Base-Base interactions energy: -552.641 where: short stacking energy: -232.454 Base-Backbone interact. energy: 0.224 local terms energy: -258.788438 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -72.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -784.946906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.946906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.946906 (E_RNA) where: Base-Base interactions energy: -524.144 where: short stacking energy: -245.010 Base-Backbone interact. energy: -0.569 local terms energy: -260.233871 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -75.372 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -744.350001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.350001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.350001 (E_RNA) where: Base-Base interactions energy: -507.569 where: short stacking energy: -234.455 Base-Backbone interact. energy: -0.900 local terms energy: -235.881825 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -642.403203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.403203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.403203 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -195.701 Base-Backbone interact. energy: -0.926 local terms energy: -209.263517 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -663.242300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.242300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.242300 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -213.134 Base-Backbone interact. energy: -1.008 local terms energy: -236.396557 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -58.281 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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -349.596365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.596365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.596365 (E_RNA) where: Base-Base interactions energy: -177.485 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.993 local terms energy: -171.118157 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -12.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -320.949556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.949556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.949556 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.232 local terms energy: -144.680816 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -214.020990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.020990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.020990 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -59.862 Base-Backbone interact. energy: -0.781 local terms energy: -145.840484 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: 8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -931.235420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.235420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.235420 (E_RNA) where: Base-Base interactions energy: -641.356 where: short stacking energy: -274.868 Base-Backbone interact. energy: -1.112 local terms energy: -288.766771 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -43.007 tors. eta vs tors. theta energy: -85.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -874.636852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.636852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.636852 (E_RNA) where: Base-Base interactions energy: -604.616 where: short stacking energy: -264.906 Base-Backbone interact. energy: -1.877 local terms energy: -268.143621 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -39.803 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -803.716496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.716496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.716496 (E_RNA) where: Base-Base interactions energy: -530.077 where: short stacking energy: -228.109 Base-Backbone interact. energy: -0.289 local terms energy: -273.350401 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -44.557 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -763.105505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.105505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.105505 (E_RNA) where: Base-Base interactions energy: -505.840 where: short stacking energy: -240.303 Base-Backbone interact. energy: -1.183 local terms energy: -256.082471 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -72.372 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -715.019045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.019045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.019045 (E_RNA) where: Base-Base interactions energy: -478.743 where: short stacking energy: -210.636 Base-Backbone interact. energy: -0.132 local terms energy: -236.144268 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -640.642004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.642004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.642004 (E_RNA) where: Base-Base interactions energy: -407.808 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.044 local terms energy: -232.789210 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -53.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -646.866817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.866817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.866817 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -201.840 Base-Backbone interact. energy: -1.251 local terms energy: -219.064839 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -54.001 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: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -351.441093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.441093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.441093 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -109.116 Base-Backbone interact. energy: -1.428 local terms energy: -152.533416 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -329.167624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.167624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.167624 (E_RNA) where: Base-Base interactions energy: -165.378 where: short stacking energy: -100.438 Base-Backbone interact. energy: 0.061 local terms energy: -163.849933 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -196.371085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.371085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.371085 (E_RNA) where: Base-Base interactions energy: -70.560 where: short stacking energy: -54.200 Base-Backbone interact. energy: 4.721 local terms energy: -130.531442 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: 5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -948.301494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.301494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.301494 (E_RNA) where: Base-Base interactions energy: -659.404 where: short stacking energy: -278.884 Base-Backbone interact. energy: -0.493 local terms energy: -288.404547 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -82.999 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -870.571537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.571537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.571537 (E_RNA) where: Base-Base interactions energy: -591.665 where: short stacking energy: -256.874 Base-Backbone interact. energy: -0.754 local terms energy: -278.152292 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -60.136 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -76.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -833.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.185166 (E_RNA) where: Base-Base interactions energy: -563.056 where: short stacking energy: -248.275 Base-Backbone interact. energy: -0.105 local terms energy: -270.024086 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -74.102 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -742.841561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.841561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.841561 (E_RNA) where: Base-Base interactions energy: -493.818 where: short stacking energy: -232.051 Base-Backbone interact. energy: -1.141 local terms energy: -247.882382 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -727.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.841743 (E_RNA) where: Base-Base interactions energy: -487.790 where: short stacking energy: -215.439 Base-Backbone interact. energy: -0.790 local terms energy: -239.261963 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -668.082541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.082541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.082541 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -208.128 Base-Backbone interact. energy: -0.197 local terms energy: -225.123331 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -53.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -653.044236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.044236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.044236 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -195.060 Base-Backbone interact. energy: -0.343 local terms energy: -229.110194 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -55.636 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -361.234093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.234093 (E_RNA) where: Base-Base interactions energy: -191.580 where: short stacking energy: -112.710 Base-Backbone interact. energy: 2.675 local terms energy: -172.328870 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -18.986 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: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -335.249300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.249300 (E_RNA) where: Base-Base interactions energy: -180.946 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.666 local terms energy: -153.637393 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -219.184519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.184519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.184519 (E_RNA) where: Base-Base interactions energy: -95.818 where: short stacking energy: -63.228 Base-Backbone interact. energy: -1.546 local terms energy: -121.820745 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: 15.541 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -931.967628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.967628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.967628 (E_RNA) where: Base-Base interactions energy: -656.287 where: short stacking energy: -279.424 Base-Backbone interact. energy: -2.160 local terms energy: -273.520078 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -84.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -891.489709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.489709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.489709 (E_RNA) where: Base-Base interactions energy: -628.126 where: short stacking energy: -270.756 Base-Backbone interact. energy: -1.125 local terms energy: -262.238686 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -820.983747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.983747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.983747 (E_RNA) where: Base-Base interactions energy: -566.147 where: short stacking energy: -252.892 Base-Backbone interact. energy: -0.112 local terms energy: -254.724057 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -75.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -743.858262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.858262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.858262 (E_RNA) where: Base-Base interactions energy: -495.065 where: short stacking energy: -241.196 Base-Backbone interact. energy: -1.173 local terms energy: -247.620597 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -707.264971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.264971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.264971 (E_RNA) where: Base-Base interactions energy: -470.092 where: short stacking energy: -202.507 Base-Backbone interact. energy: -0.979 local terms energy: -236.193596 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -639.265360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.265360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.265360 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -183.868 Base-Backbone interact. energy: -1.548 local terms energy: -213.367907 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -44.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -614.534217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.534217 (E_RNA) where: Base-Base interactions energy: -388.931 where: short stacking energy: -171.512 Base-Backbone interact. energy: 0.422 local terms energy: -226.026130 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -396.240661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.240661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.240661 (E_RNA) where: Base-Base interactions energy: -210.633 where: short stacking energy: -108.591 Base-Backbone interact. energy: 2.795 local terms energy: -188.402561 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -34.969 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -340.775121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.775121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.775121 (E_RNA) where: Base-Base interactions energy: -187.987 where: short stacking energy: -112.137 Base-Backbone interact. energy: -1.055 local terms energy: -151.733462 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -206.695230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.695230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.695230 (E_RNA) where: Base-Base interactions energy: -60.114 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.754 local terms energy: -145.826983 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -52.156 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: 5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -931.282050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.282050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.282050 (E_RNA) where: Base-Base interactions energy: -645.668 where: short stacking energy: -277.112 Base-Backbone interact. energy: -1.409 local terms energy: -284.205175 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -903.917125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.917125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.917125 (E_RNA) where: Base-Base interactions energy: -638.651 where: short stacking energy: -272.539 Base-Backbone interact. energy: 0.830 local terms energy: -266.096085 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -816.800883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.800883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.800883 (E_RNA) where: Base-Base interactions energy: -546.515 where: short stacking energy: -249.858 Base-Backbone interact. energy: -1.841 local terms energy: -268.445092 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -59.917 flat angles P-C4'-P energy: -39.671 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -765.072570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.072570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.072570 (E_RNA) where: Base-Base interactions energy: -513.524 where: short stacking energy: -244.592 Base-Backbone interact. energy: -1.426 local terms energy: -250.122218 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -702.996385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.996385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.996385 (E_RNA) where: Base-Base interactions energy: -484.717 where: short stacking energy: -207.815 Base-Backbone interact. energy: -0.515 local terms energy: -217.764490 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -667.534431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.534431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.534431 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -205.454 Base-Backbone interact. energy: -0.828 local terms energy: -223.456389 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -55.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -656.286390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.286390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.286390 (E_RNA) where: Base-Base interactions energy: -447.643 where: short stacking energy: -179.432 Base-Backbone interact. energy: -0.971 local terms energy: -207.672340 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -360.042404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.042404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.042404 (E_RNA) where: Base-Base interactions energy: -171.818 where: short stacking energy: -101.881 Base-Backbone interact. energy: 0.014 local terms energy: -188.238572 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -19.212 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: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -355.121494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.121494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.121494 (E_RNA) where: Base-Base interactions energy: -197.380 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.216 local terms energy: -157.524975 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -211.667048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.667048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.667048 (E_RNA) where: Base-Base interactions energy: -71.793 where: short stacking energy: -52.264 Base-Backbone interact. energy: 1.025 local terms energy: -140.898657 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: 4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -949.695406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.695406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.695406 (E_RNA) where: Base-Base interactions energy: -666.303 where: short stacking energy: -279.639 Base-Backbone interact. energy: -0.501 local terms energy: -282.892136 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -83.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -890.030450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.030450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.030450 (E_RNA) where: Base-Base interactions energy: -622.403 where: short stacking energy: -260.868 Base-Backbone interact. energy: -4.068 local terms energy: -263.559708 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -831.153476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.153476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.153476 (E_RNA) where: Base-Base interactions energy: -563.127 where: short stacking energy: -246.280 Base-Backbone interact. energy: 3.124 local terms energy: -271.150136 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -49.070 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -754.353260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.353260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353260 (E_RNA) where: Base-Base interactions energy: -506.454 where: short stacking energy: -231.233 Base-Backbone interact. energy: 0.598 local terms energy: -248.496687 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -62.502 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -729.127205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.127205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.127205 (E_RNA) where: Base-Base interactions energy: -496.608 where: short stacking energy: -221.739 Base-Backbone interact. energy: -0.086 local terms energy: -232.433167 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -62.056 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: 294 Temperature: 1.150000 Total energy: -642.987174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.987174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.987174 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -203.383 Base-Backbone interact. energy: -0.699 local terms energy: -212.255067 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -606.570018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.570018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570018 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -173.270 Base-Backbone interact. energy: 1.669 local terms energy: -205.391964 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -360.295442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.295442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.295442 (E_RNA) where: Base-Base interactions energy: -183.055 where: short stacking energy: -112.770 Base-Backbone interact. energy: -1.202 local terms energy: -176.039051 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -322.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.583283 (E_RNA) where: Base-Base interactions energy: -151.893 where: short stacking energy: -91.465 Base-Backbone interact. energy: 4.319 local terms energy: -175.009898 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -7.945 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -223.506473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.506473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.506473 (E_RNA) where: Base-Base interactions energy: -71.663 where: short stacking energy: -60.763 Base-Backbone interact. energy: -1.030 local terms energy: -150.813132 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -1.173 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -939.344345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.344345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.344345 (E_RNA) where: Base-Base interactions energy: -653.861 where: short stacking energy: -286.768 Base-Backbone interact. energy: -0.497 local terms energy: -284.986549 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -56.599 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -86.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -895.710769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.710769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.710769 (E_RNA) where: Base-Base interactions energy: -614.388 where: short stacking energy: -257.555 Base-Backbone interact. energy: -3.093 local terms energy: -278.230481 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -77.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -826.175519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.175519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.175519 (E_RNA) where: Base-Base interactions energy: -564.905 where: short stacking energy: -253.001 Base-Backbone interact. energy: -1.064 local terms energy: -260.205827 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -75.316 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -749.522970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.522970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.522970 (E_RNA) where: Base-Base interactions energy: -493.163 where: short stacking energy: -234.711 Base-Backbone interact. energy: 0.071 local terms energy: -256.430907 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -67.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -712.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.684897 (E_RNA) where: Base-Base interactions energy: -487.012 where: short stacking energy: -206.865 Base-Backbone interact. energy: -0.416 local terms energy: -225.256417 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -683.195755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.195755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.195755 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -212.598 Base-Backbone interact. energy: -0.079 local terms energy: -235.558767 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -65.504 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -591.310059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310059 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -185.771 Base-Backbone interact. energy: -1.099 local terms energy: -196.110764 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -386.691431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.691431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.691431 (E_RNA) where: Base-Base interactions energy: -229.665 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.989 local terms energy: -156.036918 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -326.784105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.784105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.784105 (E_RNA) where: Base-Base interactions energy: -181.782 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.068 local terms energy: -144.934278 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -210.004338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.004338 (E_RNA) where: Base-Base interactions energy: -90.846 where: short stacking energy: -73.550 Base-Backbone interact. energy: -1.428 local terms energy: -117.731037 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: 6.593 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -930.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.718860 (E_RNA) where: Base-Base interactions energy: -659.319 where: short stacking energy: -278.666 Base-Backbone interact. energy: -0.621 local terms energy: -270.778982 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -883.319926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.319926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.319926 (E_RNA) where: Base-Base interactions energy: -604.907 where: short stacking energy: -258.479 Base-Backbone interact. energy: -1.872 local terms energy: -276.540369 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -75.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -796.222196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.222196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.222196 (E_RNA) where: Base-Base interactions energy: -530.001 where: short stacking energy: -262.457 Base-Backbone interact. energy: -0.481 local terms energy: -265.739847 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -80.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -797.907150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.907150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.907150 (E_RNA) where: Base-Base interactions energy: -548.983 where: short stacking energy: -242.282 Base-Backbone interact. energy: -0.362 local terms energy: -248.562464 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -72.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -754.679245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.679245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.679245 (E_RNA) where: Base-Base interactions energy: -516.496 where: short stacking energy: -228.827 Base-Backbone interact. energy: -0.689 local terms energy: -237.494106 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -693.469352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.469352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.469352 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -206.566 Base-Backbone interact. energy: 0.058 local terms energy: -249.712187 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -66.613 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -581.513834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.513834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513834 (E_RNA) where: Base-Base interactions energy: -372.979 where: short stacking energy: -159.686 Base-Backbone interact. energy: 3.369 local terms energy: -211.903961 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -351.117545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.117545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.117545 (E_RNA) where: Base-Base interactions energy: -173.688 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.376 local terms energy: -177.053488 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -26.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -338.609857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.609857 (E_RNA) where: Base-Base interactions energy: -157.771 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.832 local terms energy: -180.006957 where: bonds (distance) C4'-P energy: -54.444 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -216.421643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.421643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.421643 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.324 local terms energy: -144.902261 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: 6.459 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -943.786645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.786645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.786645 (E_RNA) where: Base-Base interactions energy: -665.602 where: short stacking energy: -287.759 Base-Backbone interact. energy: -0.986 local terms energy: -277.199372 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -84.561 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -887.738593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.738593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.738593 (E_RNA) where: Base-Base interactions energy: -619.200 where: short stacking energy: -263.064 Base-Backbone interact. energy: -1.853 local terms energy: -266.685297 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -71.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -788.278102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.278102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.278102 (E_RNA) where: Base-Base interactions energy: -505.208 where: short stacking energy: -249.216 Base-Backbone interact. energy: -0.079 local terms energy: -282.991640 where: bonds (distance) C4'-P energy: -51.019 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -80.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -793.372534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.372534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.372534 (E_RNA) where: Base-Base interactions energy: -532.219 where: short stacking energy: -231.438 Base-Backbone interact. energy: -0.910 local terms energy: -260.243479 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -74.447 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -783.438947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.438947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.438947 (E_RNA) where: Base-Base interactions energy: -535.291 where: short stacking energy: -237.048 Base-Backbone interact. energy: -0.550 local terms energy: -247.597857 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -71.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -698.199035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.199035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.199035 (E_RNA) where: Base-Base interactions energy: -460.430 where: short stacking energy: -192.641 Base-Backbone interact. energy: 0.953 local terms energy: -238.722039 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -36.598 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -594.173001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.173001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173001 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -176.856 Base-Backbone interact. energy: -0.983 local terms energy: -216.097281 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -372.203815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.203815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203815 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -106.405 Base-Backbone interact. energy: -1.338 local terms energy: -164.948089 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -14.088 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: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -318.468177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.468177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.468177 (E_RNA) where: Base-Base interactions energy: -159.499 where: short stacking energy: -74.868 Base-Backbone interact. energy: -0.596 local terms energy: -158.373271 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: 2.789 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -226.506882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.506882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.506882 (E_RNA) where: Base-Base interactions energy: -78.240 where: short stacking energy: -63.829 Base-Backbone interact. energy: 0.486 local terms energy: -148.753110 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: 8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -935.742253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.742253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.742253 (E_RNA) where: Base-Base interactions energy: -650.670 where: short stacking energy: -277.744 Base-Backbone interact. energy: -1.032 local terms energy: -284.040042 where: bonds (distance) C4'-P energy: -56.316 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -43.766 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -874.879382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.879382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.879382 (E_RNA) where: Base-Base interactions energy: -602.230 where: short stacking energy: -258.360 Base-Backbone interact. energy: -1.559 local terms energy: -271.090377 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -74.511 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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -810.307562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.307562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.307562 (E_RNA) where: Base-Base interactions energy: -545.811 where: short stacking energy: -253.309 Base-Backbone interact. energy: 0.398 local terms energy: -264.894380 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -781.045020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.045020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.045020 (E_RNA) where: Base-Base interactions energy: -510.005 where: short stacking energy: -248.373 Base-Backbone interact. energy: -0.533 local terms energy: -270.507234 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -80.367 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: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -764.090914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.090914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.090914 (E_RNA) where: Base-Base interactions energy: -539.616 where: short stacking energy: -237.244 Base-Backbone interact. energy: -0.221 local terms energy: -224.253720 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -715.513071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.513071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.513071 (E_RNA) where: Base-Base interactions energy: -486.765 where: short stacking energy: -207.276 Base-Backbone interact. energy: -0.672 local terms energy: -228.076144 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -587.188831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188831 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -162.946 Base-Backbone interact. energy: -1.156 local terms energy: -209.730623 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -365.281292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.281292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.281292 (E_RNA) where: Base-Base interactions energy: -201.843 where: short stacking energy: -114.802 Base-Backbone interact. energy: -1.702 local terms energy: -161.735660 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -343.523424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.523424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.523424 (E_RNA) where: Base-Base interactions energy: -194.369 where: short stacking energy: -124.488 Base-Backbone interact. energy: -1.723 local terms energy: -147.430963 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -221.540808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.540808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.540808 (E_RNA) where: Base-Base interactions energy: -75.256 where: short stacking energy: -63.265 Base-Backbone interact. energy: -1.185 local terms energy: -145.099454 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -934.579782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.579782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.579782 (E_RNA) where: Base-Base interactions energy: -646.107 where: short stacking energy: -278.786 Base-Backbone interact. energy: -0.396 local terms energy: -288.076884 where: bonds (distance) C4'-P energy: -47.339 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -82.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -880.053710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.053710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.053710 (E_RNA) where: Base-Base interactions energy: -632.716 where: short stacking energy: -262.666 Base-Backbone interact. energy: 0.186 local terms energy: -247.524570 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -71.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -816.599996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.599996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.599996 (E_RNA) where: Base-Base interactions energy: -550.895 where: short stacking energy: -254.149 Base-Backbone interact. energy: -0.017 local terms energy: -265.687580 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -51.112 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -765.124967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.124967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.124967 (E_RNA) where: Base-Base interactions energy: -511.736 where: short stacking energy: -233.904 Base-Backbone interact. energy: -0.627 local terms energy: -252.762543 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -728.399943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.399943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.399943 (E_RNA) where: Base-Base interactions energy: -490.068 where: short stacking energy: -222.178 Base-Backbone interact. energy: -0.247 local terms energy: -238.084771 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -705.852417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.852417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.852417 (E_RNA) where: Base-Base interactions energy: -481.400 where: short stacking energy: -188.148 Base-Backbone interact. energy: -0.160 local terms energy: -224.292335 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -600.220112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220112 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -173.920 Base-Backbone interact. energy: -1.256 local terms energy: -195.943487 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -385.509115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.509115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.509115 (E_RNA) where: Base-Base interactions energy: -218.051 where: short stacking energy: -122.977 Base-Backbone interact. energy: -1.294 local terms energy: -166.164585 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -327.949464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.949464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.949464 (E_RNA) where: Base-Base interactions energy: -175.156 where: short stacking energy: -102.311 Base-Backbone interact. energy: 1.572 local terms energy: -154.365685 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: 1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -204.699800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.699800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.699800 (E_RNA) where: Base-Base interactions energy: -73.838 where: short stacking energy: -68.430 Base-Backbone interact. energy: -1.666 local terms energy: -129.195913 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: 11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -903.561997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.561997 (E_RNA) where: Base-Base interactions energy: -637.386 where: short stacking energy: -267.309 Base-Backbone interact. energy: 0.738 local terms energy: -266.913875 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -920.366711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.366711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.366711 (E_RNA) where: Base-Base interactions energy: -647.383 where: short stacking energy: -271.061 Base-Backbone interact. energy: -0.224 local terms energy: -272.760231 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -829.052369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.052369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.052369 (E_RNA) where: Base-Base interactions energy: -556.071 where: short stacking energy: -246.405 Base-Backbone interact. energy: -0.283 local terms energy: -272.697936 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -82.252 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -787.123258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.123258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.123258 (E_RNA) where: Base-Base interactions energy: -519.902 where: short stacking energy: -243.665 Base-Backbone interact. energy: 0.015 local terms energy: -267.236804 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -73.845 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -741.379226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.379226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.379226 (E_RNA) where: Base-Base interactions energy: -493.574 where: short stacking energy: -242.425 Base-Backbone interact. energy: -0.426 local terms energy: -247.379434 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -685.193778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.193778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.193778 (E_RNA) where: Base-Base interactions energy: -454.272 where: short stacking energy: -189.932 Base-Backbone interact. energy: -0.771 local terms energy: -230.151146 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -48.335 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -585.504884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504884 (E_RNA) where: Base-Base interactions energy: -387.306 where: short stacking energy: -168.792 Base-Backbone interact. energy: -1.510 local terms energy: -196.689029 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -384.690031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.690031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.690031 (E_RNA) where: Base-Base interactions energy: -201.311 where: short stacking energy: -108.250 Base-Backbone interact. energy: -1.182 local terms energy: -182.197515 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -328.418974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.418974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.418974 (E_RNA) where: Base-Base interactions energy: -176.587 where: short stacking energy: -103.370 Base-Backbone interact. energy: -1.201 local terms energy: -150.631135 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -242.589011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.589011 (E_RNA) where: Base-Base interactions energy: -107.573 where: short stacking energy: -62.578 Base-Backbone interact. energy: -1.335 local terms energy: -133.680971 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: 4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -904.483640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.483640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.483640 (E_RNA) where: Base-Base interactions energy: -628.239 where: short stacking energy: -278.322 Base-Backbone interact. energy: -0.771 local terms energy: -275.473243 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -64.007 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -71.556 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -913.150581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.150581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.150581 (E_RNA) where: Base-Base interactions energy: -644.437 where: short stacking energy: -276.283 Base-Backbone interact. energy: 0.780 local terms energy: -269.493009 where: bonds (distance) C4'-P energy: -34.066 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -63.631 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -84.378 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -836.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.903078 (E_RNA) where: Base-Base interactions energy: -576.102 where: short stacking energy: -245.254 Base-Backbone interact. energy: -0.556 local terms energy: -260.244863 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -750.085575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.085575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.085575 (E_RNA) where: Base-Base interactions energy: -506.167 where: short stacking energy: -242.467 Base-Backbone interact. energy: -0.063 local terms energy: -243.855723 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -739.706577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.706577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.706577 (E_RNA) where: Base-Base interactions energy: -496.354 where: short stacking energy: -206.229 Base-Backbone interact. energy: 0.524 local terms energy: -243.875986 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -681.406550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.406550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.406550 (E_RNA) where: Base-Base interactions energy: -474.931 where: short stacking energy: -191.257 Base-Backbone interact. energy: -3.355 local terms energy: -203.120181 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -50.329 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: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -577.777945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777945 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.664 local terms energy: -187.828133 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -348.256504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.256504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.256504 (E_RNA) where: Base-Base interactions energy: -182.865 where: short stacking energy: -104.029 Base-Backbone interact. energy: -1.029 local terms energy: -164.362419 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -332.651523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.651523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.651523 (E_RNA) where: Base-Base interactions energy: -153.443 where: short stacking energy: -83.649 Base-Backbone interact. energy: 1.829 local terms energy: -181.037649 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -215.565877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.565877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.565877 (E_RNA) where: Base-Base interactions energy: -78.357 where: short stacking energy: -68.394 Base-Backbone interact. energy: 0.053 local terms energy: -137.261395 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: 1.865 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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -934.845191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.845191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.845191 (E_RNA) where: Base-Base interactions energy: -657.304 where: short stacking energy: -267.300 Base-Backbone interact. energy: -0.044 local terms energy: -277.496669 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -82.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -886.410734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.410734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.410734 (E_RNA) where: Base-Base interactions energy: -616.245 where: short stacking energy: -269.437 Base-Backbone interact. energy: -2.970 local terms energy: -267.196118 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -69.902 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: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -822.362783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.362783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.362783 (E_RNA) where: Base-Base interactions energy: -557.406 where: short stacking energy: -269.196 Base-Backbone interact. energy: -1.227 local terms energy: -263.729913 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -74.558 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: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -775.290642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.290642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.290642 (E_RNA) where: Base-Base interactions energy: -510.957 where: short stacking energy: -245.899 Base-Backbone interact. energy: -0.104 local terms energy: -264.229630 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -730.438309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.438309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.438309 (E_RNA) where: Base-Base interactions energy: -486.001 where: short stacking energy: -212.462 Base-Backbone interact. energy: 2.019 local terms energy: -246.456897 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -65.436 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: 302 Temperature: 1.150000 Total energy: -704.082319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.082319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.082319 (E_RNA) where: Base-Base interactions energy: -473.085 where: short stacking energy: -208.646 Base-Backbone interact. energy: 1.907 local terms energy: -232.903752 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -41.069 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -613.939935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.939935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.939935 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -191.227 Base-Backbone interact. energy: 0.248 local terms energy: -219.176283 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -375.144116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144116 (E_RNA) where: Base-Base interactions energy: -195.892 where: short stacking energy: -109.313 Base-Backbone interact. energy: -0.937 local terms energy: -178.315341 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -331.325821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.325821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.325821 (E_RNA) where: Base-Base interactions energy: -190.330 where: short stacking energy: -112.385 Base-Backbone interact. energy: 1.853 local terms energy: -142.849604 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -228.064609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.064609 (E_RNA) where: Base-Base interactions energy: -81.346 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.334 local terms energy: -146.385018 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: 5.128 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -920.702214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.702214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.702214 (E_RNA) where: Base-Base interactions energy: -645.941 where: short stacking energy: -270.085 Base-Backbone interact. energy: 3.042 local terms energy: -277.803174 where: bonds (distance) C4'-P energy: -60.610 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -81.461 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: 303 Temperature: 0.950000 Total energy: -872.212176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.212176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.212176 (E_RNA) where: Base-Base interactions energy: -620.631 where: short stacking energy: -260.703 Base-Backbone interact. energy: -1.264 local terms energy: -250.317793 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -72.316 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -819.952007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.952007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.952007 (E_RNA) where: Base-Base interactions energy: -555.320 where: short stacking energy: -244.542 Base-Backbone interact. energy: -1.667 local terms energy: -262.965071 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -79.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -752.176397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.176397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.176397 (E_RNA) where: Base-Base interactions energy: -498.312 where: short stacking energy: -241.251 Base-Backbone interact. energy: -0.259 local terms energy: -253.604814 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -762.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.577241 (E_RNA) where: Base-Base interactions energy: -516.573 where: short stacking energy: -212.374 Base-Backbone interact. energy: -0.650 local terms energy: -245.353905 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -705.676381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.676381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.676381 (E_RNA) where: Base-Base interactions energy: -485.346 where: short stacking energy: -227.117 Base-Backbone interact. energy: -0.200 local terms energy: -220.130986 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -585.164043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164043 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -173.654 Base-Backbone interact. energy: -0.668 local terms energy: -186.925927 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -345.698245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.698245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.698245 (E_RNA) where: Base-Base interactions energy: -190.048 where: short stacking energy: -96.849 Base-Backbone interact. energy: -0.842 local terms energy: -154.807518 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -376.175257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.175257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.175257 (E_RNA) where: Base-Base interactions energy: -197.026 where: short stacking energy: -121.731 Base-Backbone interact. energy: -0.921 local terms energy: -178.228614 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -223.554511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.554511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.554511 (E_RNA) where: Base-Base interactions energy: -76.018 where: short stacking energy: -72.645 Base-Backbone interact. energy: 0.192 local terms energy: -147.728532 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -917.721622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.721622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.721622 (E_RNA) where: Base-Base interactions energy: -633.208 where: short stacking energy: -271.065 Base-Backbone interact. energy: -0.680 local terms energy: -283.833204 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -81.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -881.358188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.358188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.358188 (E_RNA) where: Base-Base interactions energy: -614.315 where: short stacking energy: -271.292 Base-Backbone interact. energy: -0.856 local terms energy: -266.187740 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -46.328 tors. eta vs tors. theta energy: -73.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -811.490667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.490667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.490667 (E_RNA) where: Base-Base interactions energy: -549.499 where: short stacking energy: -249.425 Base-Backbone interact. energy: -0.015 local terms energy: -261.976937 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -757.691047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.691047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.691047 (E_RNA) where: Base-Base interactions energy: -502.600 where: short stacking energy: -238.146 Base-Backbone interact. energy: -0.879 local terms energy: -254.211772 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -727.473741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.473741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.473741 (E_RNA) where: Base-Base interactions energy: -501.836 where: short stacking energy: -220.955 Base-Backbone interact. energy: 0.567 local terms energy: -226.204971 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -685.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.922676 (E_RNA) where: Base-Base interactions energy: -461.229 where: short stacking energy: -191.045 Base-Backbone interact. energy: -0.674 local terms energy: -224.019721 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -57.957 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -644.485207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.485207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.485207 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.033 local terms energy: -225.347993 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -345.980337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.980337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.980337 (E_RNA) where: Base-Base interactions energy: -176.711 where: short stacking energy: -90.326 Base-Backbone interact. energy: -0.560 local terms energy: -168.709380 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -368.834976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.834976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.834976 (E_RNA) where: Base-Base interactions energy: -196.136 where: short stacking energy: -87.931 Base-Backbone interact. energy: 0.058 local terms energy: -172.756282 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -39.130 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -217.700717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.700717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.700717 (E_RNA) where: Base-Base interactions energy: -67.814 where: short stacking energy: -56.048 Base-Backbone interact. energy: 0.909 local terms energy: -150.796534 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: 3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -917.552035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.552035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.552035 (E_RNA) where: Base-Base interactions energy: -637.035 where: short stacking energy: -263.951 Base-Backbone interact. energy: 0.295 local terms energy: -280.811983 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -76.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -899.746424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.746424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.746424 (E_RNA) where: Base-Base interactions energy: -614.443 where: short stacking energy: -268.907 Base-Backbone interact. energy: 0.908 local terms energy: -286.211439 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -77.003 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -822.111513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.111513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.111513 (E_RNA) where: Base-Base interactions energy: -563.894 where: short stacking energy: -256.117 Base-Backbone interact. energy: -0.609 local terms energy: -257.608396 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -52.934 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -736.169121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.169121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.169121 (E_RNA) where: Base-Base interactions energy: -489.136 where: short stacking energy: -226.424 Base-Backbone interact. energy: 0.994 local terms energy: -248.027785 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -63.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -734.506746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.506746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.506746 (E_RNA) where: Base-Base interactions energy: -502.607 where: short stacking energy: -219.743 Base-Backbone interact. energy: -2.017 local terms energy: -229.882679 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -60.862 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -701.745919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.745919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.745919 (E_RNA) where: Base-Base interactions energy: -463.062 where: short stacking energy: -203.372 Base-Backbone interact. energy: -0.241 local terms energy: -238.443413 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -58.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -615.614735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.614735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.614735 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -198.590 Base-Backbone interact. energy: 0.032 local terms energy: -195.062568 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -50.582 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: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -397.231449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.231449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.231449 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -109.276 Base-Backbone interact. energy: 2.453 local terms energy: -178.396943 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -338.269371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.269371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.269371 (E_RNA) where: Base-Base interactions energy: -173.249 where: short stacking energy: -91.737 Base-Backbone interact. energy: 6.916 local terms energy: -171.935617 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -212.208077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.208077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.208077 (E_RNA) where: Base-Base interactions energy: -77.796 where: short stacking energy: -54.414 Base-Backbone interact. energy: -1.444 local terms energy: -132.968215 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: 9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -929.575073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.575073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.575073 (E_RNA) where: Base-Base interactions energy: -643.254 where: short stacking energy: -276.078 Base-Backbone interact. energy: 0.930 local terms energy: -287.250662 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -86.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -881.746054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.746054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.746054 (E_RNA) where: Base-Base interactions energy: -620.813 where: short stacking energy: -290.636 Base-Backbone interact. energy: -0.488 local terms energy: -260.445431 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -78.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -822.504805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.504805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.504805 (E_RNA) where: Base-Base interactions energy: -567.514 where: short stacking energy: -270.289 Base-Backbone interact. energy: 0.399 local terms energy: -255.389478 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -78.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -749.665822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.665822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.665822 (E_RNA) where: Base-Base interactions energy: -507.366 where: short stacking energy: -237.731 Base-Backbone interact. energy: -0.021 local terms energy: -242.278851 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -760.409677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.409677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.409677 (E_RNA) where: Base-Base interactions energy: -520.487 where: short stacking energy: -228.288 Base-Backbone interact. energy: -0.209 local terms energy: -239.713389 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -709.013110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.013110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.013110 (E_RNA) where: Base-Base interactions energy: -490.042 where: short stacking energy: -188.138 Base-Backbone interact. energy: -0.381 local terms energy: -218.589413 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -697.479454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.479454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.479454 (E_RNA) where: Base-Base interactions energy: -476.954 where: short stacking energy: -208.081 Base-Backbone interact. energy: -1.914 local terms energy: -218.611497 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -56.633 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -394.578032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.578032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578032 (E_RNA) where: Base-Base interactions energy: -223.966 where: short stacking energy: -116.549 Base-Backbone interact. energy: 2.645 local terms energy: -173.256860 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -361.953480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.953480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.953480 (E_RNA) where: Base-Base interactions energy: -189.893 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.758 local terms energy: -171.303230 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -253.773280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.773280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.773280 (E_RNA) where: Base-Base interactions energy: -99.942 where: short stacking energy: -54.811 Base-Backbone interact. energy: 2.665 local terms energy: -156.496085 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -28.449 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -915.964648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.964648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.964648 (E_RNA) where: Base-Base interactions energy: -637.149 where: short stacking energy: -273.400 Base-Backbone interact. energy: -0.907 local terms energy: -277.908584 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -850.326266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.326266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.326266 (E_RNA) where: Base-Base interactions energy: -571.422 where: short stacking energy: -260.309 Base-Backbone interact. energy: 0.215 local terms energy: -279.118745 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -77.421 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -871.748205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.748205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.748205 (E_RNA) where: Base-Base interactions energy: -608.341 where: short stacking energy: -270.155 Base-Backbone interact. energy: 0.941 local terms energy: -264.348542 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -76.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -776.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.590288 (E_RNA) where: Base-Base interactions energy: -526.361 where: short stacking energy: -234.153 Base-Backbone interact. energy: -1.402 local terms energy: -248.827113 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -69.693 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -727.250168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.250168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.250168 (E_RNA) where: Base-Base interactions energy: -499.901 where: short stacking energy: -252.620 Base-Backbone interact. energy: -0.203 local terms energy: -227.145706 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -65.323 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: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -669.954317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.954317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.954317 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -201.420 Base-Backbone interact. energy: -1.324 local terms energy: -236.233406 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -63.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -692.761676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.761676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.761676 (E_RNA) where: Base-Base interactions energy: -471.167 where: short stacking energy: -198.543 Base-Backbone interact. energy: -0.285 local terms energy: -221.310349 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -398.141146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.141146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.141146 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -100.799 Base-Backbone interact. energy: -2.159 local terms energy: -165.975109 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -26.198 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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -323.130437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.130437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.130437 (E_RNA) where: Base-Base interactions energy: -176.722 where: short stacking energy: -107.439 Base-Backbone interact. energy: 4.454 local terms energy: -150.861739 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -283.037152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.037152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.037152 (E_RNA) where: Base-Base interactions energy: -132.002 where: short stacking energy: -72.225 Base-Backbone interact. energy: 3.141 local terms energy: -154.175525 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -25.268 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -917.112086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.112086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.112086 (E_RNA) where: Base-Base interactions energy: -644.211 where: short stacking energy: -271.517 Base-Backbone interact. energy: 0.923 local terms energy: -273.823656 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -848.783739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.783739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.783739 (E_RNA) where: Base-Base interactions energy: -575.263 where: short stacking energy: -254.284 Base-Backbone interact. energy: -0.509 local terms energy: -273.012033 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -78.125 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -845.750412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.750412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.750412 (E_RNA) where: Base-Base interactions energy: -592.812 where: short stacking energy: -256.488 Base-Backbone interact. energy: -0.427 local terms energy: -252.511085 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -766.212416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.212416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.212416 (E_RNA) where: Base-Base interactions energy: -523.906 where: short stacking energy: -221.069 Base-Backbone interact. energy: -0.848 local terms energy: -241.458749 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -712.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.224776 (E_RNA) where: Base-Base interactions energy: -489.275 where: short stacking energy: -218.854 Base-Backbone interact. energy: -0.239 local terms energy: -222.710738 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -64.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -658.194172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.194172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.194172 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -191.012 Base-Backbone interact. energy: -0.602 local terms energy: -233.264614 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -55.848 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -660.297529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.297529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.297529 (E_RNA) where: Base-Base interactions energy: -452.836 where: short stacking energy: -193.914 Base-Backbone interact. energy: -0.747 local terms energy: -206.714309 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.105 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -448.966682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.966682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966682 (E_RNA) where: Base-Base interactions energy: -269.472 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.503 local terms energy: -178.991521 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -347.458677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.458677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.458677 (E_RNA) where: Base-Base interactions energy: -174.058 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.748 local terms energy: -172.652517 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -264.905308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.905308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.905308 (E_RNA) where: Base-Base interactions energy: -128.282 where: short stacking energy: -75.442 Base-Backbone interact. energy: -0.504 local terms energy: -136.119464 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: 6.551 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -927.889888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.889888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.889888 (E_RNA) where: Base-Base interactions energy: -644.535 where: short stacking energy: -275.166 Base-Backbone interact. energy: 0.025 local terms energy: -283.379573 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -63.728 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -912.917679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.917679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.917679 (E_RNA) where: Base-Base interactions energy: -636.809 where: short stacking energy: -274.974 Base-Backbone interact. energy: -0.509 local terms energy: -275.599289 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -59.968 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -80.036 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: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -824.812542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.812542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.812542 (E_RNA) where: Base-Base interactions energy: -556.521 where: short stacking energy: -253.452 Base-Backbone interact. energy: -0.382 local terms energy: -267.909356 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -77.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -772.409120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.409120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.409120 (E_RNA) where: Base-Base interactions energy: -514.016 where: short stacking energy: -244.681 Base-Backbone interact. energy: 0.219 local terms energy: -258.612152 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -760.705348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.705348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.705348 (E_RNA) where: Base-Base interactions energy: -532.152 where: short stacking energy: -216.025 Base-Backbone interact. energy: -1.362 local terms energy: -227.190933 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -56.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -710.698344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.698344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.698344 (E_RNA) where: Base-Base interactions energy: -487.375 where: short stacking energy: -210.453 Base-Backbone interact. energy: -1.559 local terms energy: -221.764685 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -29.911 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -661.270874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.270874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.270874 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -188.982 Base-Backbone interact. energy: 0.120 local terms energy: -238.558705 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -455.723682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.723682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.723682 (E_RNA) where: Base-Base interactions energy: -259.454 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.905 local terms energy: -195.365219 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -338.825728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.825728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.825728 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -104.242 Base-Backbone interact. energy: 1.356 local terms energy: -156.432557 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -10.612 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -222.371220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.371220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.371220 (E_RNA) where: Base-Base interactions energy: -76.485 where: short stacking energy: -52.938 Base-Backbone interact. energy: -1.508 local terms energy: -144.378273 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: 3.566 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: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -930.571443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.571443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.571443 (E_RNA) where: Base-Base interactions energy: -643.771 where: short stacking energy: -256.116 Base-Backbone interact. energy: -0.784 local terms energy: -286.016570 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -75.708 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -893.289266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.289266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.289266 (E_RNA) where: Base-Base interactions energy: -602.437 where: short stacking energy: -261.096 Base-Backbone interact. energy: -0.037 local terms energy: -290.815334 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -52.447 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -817.856609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.856609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.856609 (E_RNA) where: Base-Base interactions energy: -564.613 where: short stacking energy: -249.305 Base-Backbone interact. energy: -0.393 local terms energy: -252.851352 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -754.690552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.690552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.690552 (E_RNA) where: Base-Base interactions energy: -500.252 where: short stacking energy: -245.223 Base-Backbone interact. energy: -0.138 local terms energy: -254.301260 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -716.611482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.611482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.611482 (E_RNA) where: Base-Base interactions energy: -483.457 where: short stacking energy: -204.104 Base-Backbone interact. energy: 0.885 local terms energy: -234.039924 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -69.525 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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -746.465746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.465746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.465746 (E_RNA) where: Base-Base interactions energy: -507.376 where: short stacking energy: -213.048 Base-Backbone interact. energy: 1.852 local terms energy: -240.941809 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -636.483052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.483052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.483052 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.793 local terms energy: -212.122614 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -29.264 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -416.314139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.314139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.314139 (E_RNA) where: Base-Base interactions energy: -244.306 where: short stacking energy: -117.674 Base-Backbone interact. energy: -1.465 local terms energy: -170.543961 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -354.975305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975305 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -115.784 Base-Backbone interact. energy: 1.136 local terms energy: -169.228987 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -216.573082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.573082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.573082 (E_RNA) where: Base-Base interactions energy: -77.248 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.853 local terms energy: -138.472208 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: 3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -918.965594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.965594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.965594 (E_RNA) where: Base-Base interactions energy: -645.113 where: short stacking energy: -263.516 Base-Backbone interact. energy: 0.351 local terms energy: -274.203767 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -79.795 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -884.243064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.243064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.243064 (E_RNA) where: Base-Base interactions energy: -623.649 where: short stacking energy: -280.075 Base-Backbone interact. energy: -2.444 local terms energy: -258.149913 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -839.425305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.425305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.425305 (E_RNA) where: Base-Base interactions energy: -571.016 where: short stacking energy: -262.365 Base-Backbone interact. energy: -1.078 local terms energy: -267.331222 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -76.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -759.287452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.287452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.287452 (E_RNA) where: Base-Base interactions energy: -525.086 where: short stacking energy: -226.135 Base-Backbone interact. energy: -0.180 local terms energy: -234.021634 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -736.270649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.270649 (E_RNA) where: Base-Base interactions energy: -489.934 where: short stacking energy: -222.545 Base-Backbone interact. energy: -0.030 local terms energy: -246.306593 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -707.621788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.621788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.621788 (E_RNA) where: Base-Base interactions energy: -459.725 where: short stacking energy: -206.530 Base-Backbone interact. energy: -0.141 local terms energy: -247.755669 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -54.489 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -650.495795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.495795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.495795 (E_RNA) where: Base-Base interactions energy: -459.892 where: short stacking energy: -195.791 Base-Backbone interact. energy: -1.067 local terms energy: -189.536925 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -33.544 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -431.475267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.475267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.475267 (E_RNA) where: Base-Base interactions energy: -266.454 where: short stacking energy: -121.532 Base-Backbone interact. energy: 0.371 local terms energy: -165.391853 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -358.900262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.900262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.900262 (E_RNA) where: Base-Base interactions energy: -194.534 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.673 local terms energy: -163.693262 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -6.244 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: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -212.992201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.992201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.992201 (E_RNA) where: Base-Base interactions energy: -76.614 where: short stacking energy: -74.709 Base-Backbone interact. energy: 4.425 local terms energy: -140.803494 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -929.573856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.573856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.573856 (E_RNA) where: Base-Base interactions energy: -655.337 where: short stacking energy: -276.315 Base-Backbone interact. energy: -1.108 local terms energy: -273.128041 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -78.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -884.828155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.828155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.828155 (E_RNA) where: Base-Base interactions energy: -605.997 where: short stacking energy: -248.685 Base-Backbone interact. energy: -2.439 local terms energy: -276.392013 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -76.529 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -828.524398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.524398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.524398 (E_RNA) where: Base-Base interactions energy: -576.448 where: short stacking energy: -265.557 Base-Backbone interact. energy: -1.543 local terms energy: -250.534047 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -80.067 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -729.930499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.930499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.930499 (E_RNA) where: Base-Base interactions energy: -507.274 where: short stacking energy: -221.931 Base-Backbone interact. energy: -1.277 local terms energy: -221.380183 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -63.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -707.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.377823 (E_RNA) where: Base-Base interactions energy: -470.924 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.513 local terms energy: -235.941425 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -661.094284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.094284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.094284 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -185.061 Base-Backbone interact. energy: 1.677 local terms energy: -224.018584 where: bonds (distance) C4'-P energy: -53.984 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -636.787296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.787296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.787296 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -193.545 Base-Backbone interact. energy: -0.405 local terms energy: -199.750111 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -449.484373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.484373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.484373 (E_RNA) where: Base-Base interactions energy: -284.831 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.831 local terms energy: -163.822041 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -376.353004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353004 (E_RNA) where: Base-Base interactions energy: -212.662 where: short stacking energy: -105.387 Base-Backbone interact. energy: 0.392 local terms energy: -164.083162 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -236.300608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.300608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.300608 (E_RNA) where: Base-Base interactions energy: -96.804 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.662 local terms energy: -138.834268 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -7.645 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -923.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.940151 (E_RNA) where: Base-Base interactions energy: -652.654 where: short stacking energy: -283.488 Base-Backbone interact. energy: -0.768 local terms energy: -270.518882 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -81.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -830.822094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.822094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.822094 (E_RNA) where: Base-Base interactions energy: -574.906 where: short stacking energy: -248.212 Base-Backbone interact. energy: -0.346 local terms energy: -255.569742 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -74.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -884.060244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.060244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.060244 (E_RNA) where: Base-Base interactions energy: -607.277 where: short stacking energy: -260.797 Base-Backbone interact. energy: -0.634 local terms energy: -276.149198 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -78.539 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -718.804084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.804084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.804084 (E_RNA) where: Base-Base interactions energy: -472.366 where: short stacking energy: -204.973 Base-Backbone interact. energy: -0.267 local terms energy: -246.171468 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -54.621 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -689.581542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.581542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.581542 (E_RNA) where: Base-Base interactions energy: -462.076 where: short stacking energy: -209.370 Base-Backbone interact. energy: 1.710 local terms energy: -229.215478 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -62.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -674.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.080835 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -176.294 Base-Backbone interact. energy: -0.462 local terms energy: -234.600725 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -658.248999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.248999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.248999 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -181.334 Base-Backbone interact. energy: -0.178 local terms energy: -226.640834 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -44.555 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -500.404725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.404725 (E_RNA) where: Base-Base interactions energy: -320.147 where: short stacking energy: -139.376 Base-Backbone interact. energy: -1.325 local terms energy: -178.932551 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -26.018 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -378.230469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.230469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.230469 (E_RNA) where: Base-Base interactions energy: -207.083 where: short stacking energy: -108.983 Base-Backbone interact. energy: 5.468 local terms energy: -176.615036 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -11.871 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -222.067288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.067288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.067288 (E_RNA) where: Base-Base interactions energy: -75.091 where: short stacking energy: -69.549 Base-Backbone interact. energy: -0.261 local terms energy: -146.714373 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -931.930649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.930649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.930649 (E_RNA) where: Base-Base interactions energy: -653.821 where: short stacking energy: -289.905 Base-Backbone interact. energy: -1.645 local terms energy: -276.464743 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -822.786114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.786114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.786114 (E_RNA) where: Base-Base interactions energy: -562.497 where: short stacking energy: -265.494 Base-Backbone interact. energy: -0.874 local terms energy: -259.415015 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -80.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -871.500408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.500408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.500408 (E_RNA) where: Base-Base interactions energy: -602.788 where: short stacking energy: -258.747 Base-Backbone interact. energy: -0.875 local terms energy: -267.837016 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -74.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -733.716734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.716734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.716734 (E_RNA) where: Base-Base interactions energy: -505.988 where: short stacking energy: -199.081 Base-Backbone interact. energy: 0.403 local terms energy: -228.132166 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -686.993082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.993082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.993082 (E_RNA) where: Base-Base interactions energy: -468.298 where: short stacking energy: -205.192 Base-Backbone interact. energy: -1.969 local terms energy: -216.726288 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -49.586 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -687.137868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.137868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.137868 (E_RNA) where: Base-Base interactions energy: -465.345 where: short stacking energy: -209.516 Base-Backbone interact. energy: -0.550 local terms energy: -221.243430 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -673.345391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.345391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.345391 (E_RNA) where: Base-Base interactions energy: -469.081 where: short stacking energy: -207.832 Base-Backbone interact. energy: -0.368 local terms energy: -203.896165 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -470.682789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.682789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.682789 (E_RNA) where: Base-Base interactions energy: -282.310 where: short stacking energy: -127.627 Base-Backbone interact. energy: -0.411 local terms energy: -187.961589 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -23.744 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: 314 Temperature: 1.300000 Total energy: -372.074297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.074297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.074297 (E_RNA) where: Base-Base interactions energy: -217.613 where: short stacking energy: -118.529 Base-Backbone interact. energy: 2.699 local terms energy: -157.159765 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -6.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -211.578814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.578814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.578814 (E_RNA) where: Base-Base interactions energy: -79.832 where: short stacking energy: -68.427 Base-Backbone interact. energy: 0.473 local terms energy: -132.218942 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: 10.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -913.537152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.537152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.537152 (E_RNA) where: Base-Base interactions energy: -636.678 where: short stacking energy: -271.167 Base-Backbone interact. energy: -1.212 local terms energy: -275.647116 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -76.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -888.002151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.002151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.002151 (E_RNA) where: Base-Base interactions energy: -621.316 where: short stacking energy: -271.481 Base-Backbone interact. energy: 0.466 local terms energy: -267.151733 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -77.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -815.866676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.866676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.866676 (E_RNA) where: Base-Base interactions energy: -551.196 where: short stacking energy: -239.188 Base-Backbone interact. energy: -0.959 local terms energy: -263.711739 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -73.327 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -780.870374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.870374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.870374 (E_RNA) where: Base-Base interactions energy: -543.272 where: short stacking energy: -210.267 Base-Backbone interact. energy: -2.985 local terms energy: -234.613432 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -56.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -713.099675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.099675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.099675 (E_RNA) where: Base-Base interactions energy: -491.652 where: short stacking energy: -201.522 Base-Backbone interact. energy: -1.501 local terms energy: -219.946655 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -705.363430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.363430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.363430 (E_RNA) where: Base-Base interactions energy: -467.407 where: short stacking energy: -211.970 Base-Backbone interact. energy: -0.114 local terms energy: -237.842283 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -63.858 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: 315 Temperature: 1.200000 Total energy: -688.144598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.144598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.144598 (E_RNA) where: Base-Base interactions energy: -463.667 where: short stacking energy: -197.685 Base-Backbone interact. energy: -1.339 local terms energy: -223.138457 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -30.346 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -431.236701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.236701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.236701 (E_RNA) where: Base-Base interactions energy: -250.823 where: short stacking energy: -135.205 Base-Backbone interact. energy: -2.557 local terms energy: -177.856329 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -350.317414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.317414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.317414 (E_RNA) where: Base-Base interactions energy: -199.005 where: short stacking energy: -114.759 Base-Backbone interact. energy: 1.186 local terms energy: -152.497810 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -219.055267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.055267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.055267 (E_RNA) where: Base-Base interactions energy: -70.676 where: short stacking energy: -52.154 Base-Backbone interact. energy: 1.762 local terms energy: -150.140939 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: 9.766 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -928.639106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.639106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.639106 (E_RNA) where: Base-Base interactions energy: -652.564 where: short stacking energy: -276.497 Base-Backbone interact. energy: 0.686 local terms energy: -276.760683 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -43.286 tors. eta vs tors. theta energy: -83.013 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: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -880.592379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.592379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.592379 (E_RNA) where: Base-Base interactions energy: -605.817 where: short stacking energy: -268.241 Base-Backbone interact. energy: -1.578 local terms energy: -273.197359 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -54.140 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -73.616 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -819.620682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.620682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.620682 (E_RNA) where: Base-Base interactions energy: -550.248 where: short stacking energy: -247.412 Base-Backbone interact. energy: -0.786 local terms energy: -268.587063 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -74.000 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -769.311974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.311974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.311974 (E_RNA) where: Base-Base interactions energy: -536.306 where: short stacking energy: -198.353 Base-Backbone interact. energy: -1.053 local terms energy: -231.953069 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -741.166308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.166308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.166308 (E_RNA) where: Base-Base interactions energy: -506.563 where: short stacking energy: -204.929 Base-Backbone interact. energy: -1.099 local terms energy: -233.504169 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -53.276 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: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -695.237770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.237770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.237770 (E_RNA) where: Base-Base interactions energy: -474.315 where: short stacking energy: -185.724 Base-Backbone interact. energy: 1.334 local terms energy: -222.256397 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -52.725 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -666.663065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.663065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.663065 (E_RNA) where: Base-Base interactions energy: -444.422 where: short stacking energy: -184.629 Base-Backbone interact. energy: -1.030 local terms energy: -221.210742 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -447.143509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.143509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.143509 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -120.817 Base-Backbone interact. energy: 2.076 local terms energy: -180.591665 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -355.281393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.281393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.281393 (E_RNA) where: Base-Base interactions energy: -197.490 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.249 local terms energy: -157.542967 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -242.392518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.392518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.392518 (E_RNA) where: Base-Base interactions energy: -108.496 where: short stacking energy: -56.641 Base-Backbone interact. energy: 2.581 local terms energy: -136.477558 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: 8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -916.803199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.803199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.803199 (E_RNA) where: Base-Base interactions energy: -641.894 where: short stacking energy: -274.739 Base-Backbone interact. energy: -1.487 local terms energy: -273.422067 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -59.605 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -77.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -877.261751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.261751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.261751 (E_RNA) where: Base-Base interactions energy: -622.239 where: short stacking energy: -260.187 Base-Backbone interact. energy: -1.184 local terms energy: -253.839057 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -839.613167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.613167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.613167 (E_RNA) where: Base-Base interactions energy: -574.626 where: short stacking energy: -246.386 Base-Backbone interact. energy: 0.269 local terms energy: -265.255738 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -73.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -797.917265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.917265 (E_RNA) where: Base-Base interactions energy: -532.692 where: short stacking energy: -253.850 Base-Backbone interact. energy: -0.685 local terms energy: -264.540167 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -748.755172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.755172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.755172 (E_RNA) where: Base-Base interactions energy: -527.078 where: short stacking energy: -232.038 Base-Backbone interact. energy: -1.047 local terms energy: -220.630104 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -680.976620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.976620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.976620 (E_RNA) where: Base-Base interactions energy: -459.341 where: short stacking energy: -207.804 Base-Backbone interact. energy: -1.304 local terms energy: -220.332060 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -621.122748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.122748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.122748 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -187.199 Base-Backbone interact. energy: -1.876 local terms energy: -199.230145 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -420.710547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.710547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.710547 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -105.987 Base-Backbone interact. energy: 0.743 local terms energy: -166.094767 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -21.673 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: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -355.687146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.687146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.687146 (E_RNA) where: Base-Base interactions energy: -182.622 where: short stacking energy: -109.379 Base-Backbone interact. energy: -0.005 local terms energy: -173.060125 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -20.851 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: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -220.779574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.779574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.779574 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -55.355 Base-Backbone interact. energy: -0.191 local terms energy: -151.006853 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -933.077229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.077229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.077229 (E_RNA) where: Base-Base interactions energy: -651.205 where: short stacking energy: -266.717 Base-Backbone interact. energy: -1.141 local terms energy: -280.731127 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -71.760 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: 318 Temperature: 0.950000 Total energy: -875.863670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.863670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.863670 (E_RNA) where: Base-Base interactions energy: -620.003 where: short stacking energy: -246.238 Base-Backbone interact. energy: 1.899 local terms energy: -257.759431 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -37.379 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: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -828.349694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.349694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.349694 (E_RNA) where: Base-Base interactions energy: -573.558 where: short stacking energy: -248.457 Base-Backbone interact. energy: -1.045 local terms energy: -253.746381 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -43.064 tors. eta vs tors. theta energy: -77.008 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -774.767293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.767293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.767293 (E_RNA) where: Base-Base interactions energy: -515.041 where: short stacking energy: -231.892 Base-Backbone interact. energy: -0.191 local terms energy: -259.534843 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -76.055 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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -748.844047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.844047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.844047 (E_RNA) where: Base-Base interactions energy: -527.238 where: short stacking energy: -233.075 Base-Backbone interact. energy: -0.269 local terms energy: -221.336906 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -696.407354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.407354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.407354 (E_RNA) where: Base-Base interactions energy: -462.830 where: short stacking energy: -210.928 Base-Backbone interact. energy: 0.275 local terms energy: -233.852084 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -610.739035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739035 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -164.317 Base-Backbone interact. energy: -1.466 local terms energy: -190.246250 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -433.544816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.544816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544816 (E_RNA) where: Base-Base interactions energy: -246.974 where: short stacking energy: -120.147 Base-Backbone interact. energy: -2.353 local terms energy: -184.218531 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -343.655049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.655049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.655049 (E_RNA) where: Base-Base interactions energy: -174.339 where: short stacking energy: -107.369 Base-Backbone interact. energy: -0.784 local terms energy: -168.532410 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -217.325305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.325305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.325305 (E_RNA) where: Base-Base interactions energy: -57.288 where: short stacking energy: -46.643 Base-Backbone interact. energy: -1.801 local terms energy: -158.236655 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: 5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -935.773295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.773295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.773295 (E_RNA) where: Base-Base interactions energy: -652.516 where: short stacking energy: -272.540 Base-Backbone interact. energy: 3.118 local terms energy: -286.374698 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -848.160795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.160795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.160795 (E_RNA) where: Base-Base interactions energy: -563.027 where: short stacking energy: -252.880 Base-Backbone interact. energy: -0.727 local terms energy: -284.405971 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -78.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -864.405817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.405817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.405817 (E_RNA) where: Base-Base interactions energy: -603.389 where: short stacking energy: -249.767 Base-Backbone interact. energy: -2.150 local terms energy: -258.866390 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -71.621 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -782.492397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.492397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.492397 (E_RNA) where: Base-Base interactions energy: -537.322 where: short stacking energy: -233.659 Base-Backbone interact. energy: -1.564 local terms energy: -243.606919 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -37.329 tors. eta vs tors. theta energy: -73.812 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -723.190832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.190832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.190832 (E_RNA) where: Base-Base interactions energy: -477.884 where: short stacking energy: -212.534 Base-Backbone interact. energy: -0.464 local terms energy: -244.842474 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -650.480583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.480583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.480583 (E_RNA) where: Base-Base interactions energy: -448.706 where: short stacking energy: -208.723 Base-Backbone interact. energy: -0.405 local terms energy: -201.369775 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -56.649 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -573.982610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982610 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.150 local terms energy: -206.098197 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -29.745 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -395.661631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.661631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.661631 (E_RNA) where: Base-Base interactions energy: -197.012 where: short stacking energy: -108.758 Base-Backbone interact. energy: -1.124 local terms energy: -197.526182 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -18.074 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: 319 Temperature: 1.300000 Total energy: -321.320608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.320608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.320608 (E_RNA) where: Base-Base interactions energy: -160.010 where: short stacking energy: -81.757 Base-Backbone interact. energy: -0.586 local terms energy: -160.724144 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -257.309549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.309549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.309549 (E_RNA) where: Base-Base interactions energy: -103.190 where: short stacking energy: -76.184 Base-Backbone interact. energy: -1.359 local terms energy: -152.760826 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -929.358947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.358947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.358947 (E_RNA) where: Base-Base interactions energy: -647.527 where: short stacking energy: -273.717 Base-Backbone interact. energy: -0.472 local terms energy: -281.359914 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -847.167769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.167769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.167769 (E_RNA) where: Base-Base interactions energy: -572.112 where: short stacking energy: -261.927 Base-Backbone interact. energy: -0.980 local terms energy: -274.075059 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -36.680 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -874.302142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.302142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.302142 (E_RNA) where: Base-Base interactions energy: -609.926 where: short stacking energy: -265.006 Base-Backbone interact. energy: -0.275 local terms energy: -264.101243 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -77.113 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -784.550677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.550677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.550677 (E_RNA) where: Base-Base interactions energy: -534.603 where: short stacking energy: -231.133 Base-Backbone interact. energy: -0.772 local terms energy: -249.176134 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -68.903 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: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -714.380586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.380586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.380586 (E_RNA) where: Base-Base interactions energy: -465.229 where: short stacking energy: -205.707 Base-Backbone interact. energy: -0.107 local terms energy: -249.045035 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -61.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -682.543353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.543353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.543353 (E_RNA) where: Base-Base interactions energy: -466.122 where: short stacking energy: -198.877 Base-Backbone interact. energy: 0.633 local terms energy: -217.054068 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -51.350 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -608.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958417 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -178.713 Base-Backbone interact. energy: 0.130 local terms energy: -217.159044 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -428.437035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.437035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.437035 (E_RNA) where: Base-Base interactions energy: -254.364 where: short stacking energy: -129.705 Base-Backbone interact. energy: -0.319 local terms energy: -173.754070 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -326.085761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.085761 (E_RNA) where: Base-Base interactions energy: -160.162 where: short stacking energy: -98.773 Base-Backbone interact. energy: 4.199 local terms energy: -170.123654 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -213.916187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.916187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.916187 (E_RNA) where: Base-Base interactions energy: -74.810 where: short stacking energy: -71.414 Base-Backbone interact. energy: -2.276 local terms energy: -136.829893 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: 5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -925.491337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.491337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.491337 (E_RNA) where: Base-Base interactions energy: -637.015 where: short stacking energy: -267.430 Base-Backbone interact. energy: -2.143 local terms energy: -286.333816 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -81.841 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -897.662463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.662463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.662463 (E_RNA) where: Base-Base interactions energy: -610.409 where: short stacking energy: -268.393 Base-Backbone interact. energy: -1.514 local terms energy: -285.739408 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -77.154 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: 321 Temperature: 1.000000 Total energy: -835.069886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.069886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.069886 (E_RNA) where: Base-Base interactions energy: -563.976 where: short stacking energy: -250.009 Base-Backbone interact. energy: -0.409 local terms energy: -270.684769 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -77.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -767.373269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.373269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.373269 (E_RNA) where: Base-Base interactions energy: -527.901 where: short stacking energy: -223.466 Base-Backbone interact. energy: -0.365 local terms energy: -239.107298 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -65.573 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -745.564235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.564235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.564235 (E_RNA) where: Base-Base interactions energy: -500.270 where: short stacking energy: -222.622 Base-Backbone interact. energy: -0.345 local terms energy: -244.948424 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -42.092 tors. eta vs tors. theta energy: -63.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -715.372458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.372458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.372458 (E_RNA) where: Base-Base interactions energy: -476.111 where: short stacking energy: -222.190 Base-Backbone interact. energy: -0.170 local terms energy: -239.091602 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -613.748588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.748588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.748588 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -177.547 Base-Backbone interact. energy: -0.428 local terms energy: -214.943629 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -466.569371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.569371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.569371 (E_RNA) where: Base-Base interactions energy: -292.796 where: short stacking energy: -137.744 Base-Backbone interact. energy: -1.225 local terms energy: -172.548608 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -339.277322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.277322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.277322 (E_RNA) where: Base-Base interactions energy: -174.260 where: short stacking energy: -89.302 Base-Backbone interact. energy: 0.327 local terms energy: -165.344179 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -234.886436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.886436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886436 (E_RNA) where: Base-Base interactions energy: -88.432 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.982 local terms energy: -145.472246 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: 2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -933.482979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.482979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.482979 (E_RNA) where: Base-Base interactions energy: -655.825 where: short stacking energy: -260.495 Base-Backbone interact. energy: -0.529 local terms energy: -277.128354 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -76.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -892.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.190184 (E_RNA) where: Base-Base interactions energy: -628.420 where: short stacking energy: -266.447 Base-Backbone interact. energy: -1.086 local terms energy: -262.684173 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -58.806 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -840.450568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.450568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.450568 (E_RNA) where: Base-Base interactions energy: -569.827 where: short stacking energy: -236.209 Base-Backbone interact. energy: -1.890 local terms energy: -268.733305 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -55.157 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -73.878 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: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -837.720212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.720212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.720212 (E_RNA) where: Base-Base interactions energy: -575.899 where: short stacking energy: -251.702 Base-Backbone interact. energy: -0.259 local terms energy: -261.562500 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -74.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -721.362301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.362301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.362301 (E_RNA) where: Base-Base interactions energy: -481.293 where: short stacking energy: -214.624 Base-Backbone interact. energy: -2.489 local terms energy: -237.580250 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -38.190 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -645.925269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.925269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.925269 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.224 local terms energy: -227.986482 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -51.253 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: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -631.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.188458 (E_RNA) where: Base-Base interactions energy: -433.019 where: short stacking energy: -188.987 Base-Backbone interact. energy: 0.715 local terms energy: -198.883586 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -460.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.542196 (E_RNA) where: Base-Base interactions energy: -285.529 where: short stacking energy: -115.612 Base-Backbone interact. energy: -1.706 local terms energy: -173.306869 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -324.790895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.790895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.790895 (E_RNA) where: Base-Base interactions energy: -157.659 where: short stacking energy: -97.866 Base-Backbone interact. energy: -1.710 local terms energy: -165.421802 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -222.666188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.666188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.666188 (E_RNA) where: Base-Base interactions energy: -68.537 where: short stacking energy: -52.116 Base-Backbone interact. energy: -1.076 local terms energy: -153.053552 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -925.008199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.008199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.008199 (E_RNA) where: Base-Base interactions energy: -636.775 where: short stacking energy: -265.882 Base-Backbone interact. energy: -1.511 local terms energy: -286.722291 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -81.976 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -887.499799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.499799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.499799 (E_RNA) where: Base-Base interactions energy: -621.476 where: short stacking energy: -259.633 Base-Backbone interact. energy: -2.234 local terms energy: -263.790584 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -75.750 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -846.233435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.233435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.233435 (E_RNA) where: Base-Base interactions energy: -580.551 where: short stacking energy: -255.587 Base-Backbone interact. energy: -0.498 local terms energy: -265.184287 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -808.152340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.152340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.152340 (E_RNA) where: Base-Base interactions energy: -551.769 where: short stacking energy: -254.295 Base-Backbone interact. energy: -0.920 local terms energy: -255.463288 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -695.110519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.110519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.110519 (E_RNA) where: Base-Base interactions energy: -461.538 where: short stacking energy: -214.637 Base-Backbone interact. energy: -0.263 local terms energy: -233.309404 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -60.571 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: 323 Temperature: 1.150000 Total energy: -711.973678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.973678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.973678 (E_RNA) where: Base-Base interactions energy: -490.837 where: short stacking energy: -200.372 Base-Backbone interact. energy: -0.273 local terms energy: -220.864448 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -52.559 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: 323 Temperature: 1.200000 Total energy: -594.094405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094405 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.441 local terms energy: -180.840183 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -409.703994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.703994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.703994 (E_RNA) where: Base-Base interactions energy: -226.494 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.287 local terms energy: -182.922913 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -354.991427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.991427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.991427 (E_RNA) where: Base-Base interactions energy: -179.632 where: short stacking energy: -95.043 Base-Backbone interact. energy: -0.259 local terms energy: -175.100435 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -244.402080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.402080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.402080 (E_RNA) where: Base-Base interactions energy: -86.714 where: short stacking energy: -76.882 Base-Backbone interact. energy: -2.790 local terms energy: -154.898083 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -933.804347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.804347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.804347 (E_RNA) where: Base-Base interactions energy: -645.899 where: short stacking energy: -271.337 Base-Backbone interact. energy: -1.055 local terms energy: -286.850519 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -61.136 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -895.972458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.972458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.972458 (E_RNA) where: Base-Base interactions energy: -623.523 where: short stacking energy: -264.868 Base-Backbone interact. energy: -1.296 local terms energy: -271.153549 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -71.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -852.664897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.664897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.664897 (E_RNA) where: Base-Base interactions energy: -575.227 where: short stacking energy: -254.843 Base-Backbone interact. energy: -4.315 local terms energy: -273.123389 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -58.319 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -77.863 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -790.539951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.539951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.539951 (E_RNA) where: Base-Base interactions energy: -540.863 where: short stacking energy: -233.881 Base-Backbone interact. energy: -0.832 local terms energy: -248.844663 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -705.556916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.556916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.556916 (E_RNA) where: Base-Base interactions energy: -483.640 where: short stacking energy: -208.439 Base-Backbone interact. energy: -0.737 local terms energy: -221.179508 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -635.663412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.663412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.663412 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -186.491 Base-Backbone interact. energy: 0.329 local terms energy: -230.895805 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -618.925676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.925676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.925676 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -169.669 Base-Backbone interact. energy: -1.022 local terms energy: -212.266279 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -437.010363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.010363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.010363 (E_RNA) where: Base-Base interactions energy: -260.573 where: short stacking energy: -121.883 Base-Backbone interact. energy: -1.403 local terms energy: -175.034598 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.722 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -261.206465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.206465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.206465 (E_RNA) where: Base-Base interactions energy: -108.938 where: short stacking energy: -62.435 Base-Backbone interact. energy: -2.370 local terms energy: -149.899086 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: 5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -319.533721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.533721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.533721 (E_RNA) where: Base-Base interactions energy: -166.831 where: short stacking energy: -84.018 Base-Backbone interact. energy: -0.241 local terms energy: -152.462438 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -932.041916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.041916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.041916 (E_RNA) where: Base-Base interactions energy: -648.331 where: short stacking energy: -265.610 Base-Backbone interact. energy: -0.943 local terms energy: -282.767872 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -79.832 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: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -888.106260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.106260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.106260 (E_RNA) where: Base-Base interactions energy: -615.969 where: short stacking energy: -272.217 Base-Backbone interact. energy: -0.201 local terms energy: -271.936129 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -75.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -836.457607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.457607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.457607 (E_RNA) where: Base-Base interactions energy: -572.361 where: short stacking energy: -250.065 Base-Backbone interact. energy: -0.938 local terms energy: -263.158497 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -73.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -814.754313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.754313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.754313 (E_RNA) where: Base-Base interactions energy: -548.875 where: short stacking energy: -245.218 Base-Backbone interact. energy: -0.201 local terms energy: -265.677555 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -695.625471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.625471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.625471 (E_RNA) where: Base-Base interactions energy: -460.900 where: short stacking energy: -220.602 Base-Backbone interact. energy: -1.905 local terms energy: -232.820301 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -61.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -667.760537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.760537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.760537 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -195.377 Base-Backbone interact. energy: -0.888 local terms energy: -217.844628 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -612.822138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.822138 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -186.890 Base-Backbone interact. energy: 1.478 local terms energy: -220.919078 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -416.856849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.856849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.856849 (E_RNA) where: Base-Base interactions energy: -251.391 where: short stacking energy: -123.498 Base-Backbone interact. energy: 3.123 local terms energy: -168.588618 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -257.298901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.298901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.298901 (E_RNA) where: Base-Base interactions energy: -109.090 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.097 local terms energy: -148.111922 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -324.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.274788 (E_RNA) where: Base-Base interactions energy: -161.451 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.398 local terms energy: -162.425625 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -5.789 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -928.378050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.378050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.378050 (E_RNA) where: Base-Base interactions energy: -653.041 where: short stacking energy: -272.078 Base-Backbone interact. energy: 0.804 local terms energy: -276.140516 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -876.120368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.120368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.120368 (E_RNA) where: Base-Base interactions energy: -615.768 where: short stacking energy: -254.557 Base-Backbone interact. energy: -1.017 local terms energy: -259.335472 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -70.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -838.903469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.903469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.903469 (E_RNA) where: Base-Base interactions energy: -573.497 where: short stacking energy: -252.301 Base-Backbone interact. energy: -0.549 local terms energy: -264.857924 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -75.379 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -812.332463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.332463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.332463 (E_RNA) where: Base-Base interactions energy: -555.369 where: short stacking energy: -246.821 Base-Backbone interact. energy: -0.330 local terms energy: -256.633593 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -74.059 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -737.754295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.754295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.754295 (E_RNA) where: Base-Base interactions energy: -495.743 where: short stacking energy: -212.240 Base-Backbone interact. energy: -1.433 local terms energy: -240.578113 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -68.518 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -697.106819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.106819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.106819 (E_RNA) where: Base-Base interactions energy: -472.924 where: short stacking energy: -197.278 Base-Backbone interact. energy: -0.707 local terms energy: -223.475118 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -64.668 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -582.136498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136498 (E_RNA) where: Base-Base interactions energy: -363.507 where: short stacking energy: -174.918 Base-Backbone interact. energy: 0.691 local terms energy: -219.321137 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -42.798 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -417.801903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.801903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.801903 (E_RNA) where: Base-Base interactions energy: -245.671 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.749 local terms energy: -171.382218 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -16.118 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: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -321.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.618897 (E_RNA) where: Base-Base interactions energy: -163.477 where: short stacking energy: -90.546 Base-Backbone interact. energy: -1.128 local terms energy: -157.013567 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -9.601 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -223.637577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.637577 (E_RNA) where: Base-Base interactions energy: -73.772 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.590 local terms energy: -149.275321 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 3.554 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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -934.511082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.511082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.511082 (E_RNA) where: Base-Base interactions energy: -641.309 where: short stacking energy: -258.266 Base-Backbone interact. energy: -0.587 local terms energy: -292.615392 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -85.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -874.620945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.620945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.620945 (E_RNA) where: Base-Base interactions energy: -608.824 where: short stacking energy: -263.711 Base-Backbone interact. energy: -1.547 local terms energy: -264.250062 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -77.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -817.252940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.252940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.252940 (E_RNA) where: Base-Base interactions energy: -560.797 where: short stacking energy: -253.444 Base-Backbone interact. energy: -1.526 local terms energy: -254.930123 where: bonds (distance) C4'-P energy: -53.722 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -73.285 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -820.354437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.354437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.354437 (E_RNA) where: Base-Base interactions energy: -555.364 where: short stacking energy: -258.625 Base-Backbone interact. energy: 0.024 local terms energy: -265.014326 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -83.535 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -732.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.244039 (E_RNA) where: Base-Base interactions energy: -490.382 where: short stacking energy: -217.658 Base-Backbone interact. energy: 1.165 local terms energy: -243.027164 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -661.539473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.539473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.539473 (E_RNA) where: Base-Base interactions energy: -450.465 where: short stacking energy: -199.118 Base-Backbone interact. energy: 0.057 local terms energy: -211.131454 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -591.315965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315965 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -188.421 Base-Backbone interact. energy: -0.657 local terms energy: -212.604962 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -429.842403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.842403 (E_RNA) where: Base-Base interactions energy: -256.839 where: short stacking energy: -119.537 Base-Backbone interact. energy: -1.968 local terms energy: -171.034782 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -342.212038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.212038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.212038 (E_RNA) where: Base-Base interactions energy: -188.055 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.956 local terms energy: -153.200639 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -17.965 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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -241.074331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.074331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.074331 (E_RNA) where: Base-Base interactions energy: -93.872 where: short stacking energy: -75.193 Base-Backbone interact. energy: -1.132 local terms energy: -146.070879 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -929.322383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.322383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.322383 (E_RNA) where: Base-Base interactions energy: -657.140 where: short stacking energy: -277.863 Base-Backbone interact. energy: -0.763 local terms energy: -271.419729 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -903.846200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.846200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.846200 (E_RNA) where: Base-Base interactions energy: -622.158 where: short stacking energy: -270.512 Base-Backbone interact. energy: -1.015 local terms energy: -280.673209 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -81.997 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -806.371399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.371399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.371399 (E_RNA) where: Base-Base interactions energy: -563.278 where: short stacking energy: -245.774 Base-Backbone interact. energy: 1.216 local terms energy: -244.308845 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -67.787 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -798.709303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.709303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.709303 (E_RNA) where: Base-Base interactions energy: -549.495 where: short stacking energy: -245.669 Base-Backbone interact. energy: -0.576 local terms energy: -248.638591 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -732.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.899899 (E_RNA) where: Base-Base interactions energy: -497.193 where: short stacking energy: -227.989 Base-Backbone interact. energy: -1.880 local terms energy: -233.826611 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -611.190845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.190845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.190845 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -180.129 Base-Backbone interact. energy: 4.367 local terms energy: -199.739324 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -44.173 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: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -618.996219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.996219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.996219 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -188.153 Base-Backbone interact. energy: -0.493 local terms energy: -203.322906 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -26.390 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -414.585972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.585972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.585972 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.286 local terms energy: -179.396753 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -26.747 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -352.584745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.584745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.584745 (E_RNA) where: Base-Base interactions energy: -195.467 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.547 local terms energy: -156.571018 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -16.722 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -224.424990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.424990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.424990 (E_RNA) where: Base-Base interactions energy: -105.278 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.281 local terms energy: -118.866510 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -931.127365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.127365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.127365 (E_RNA) where: Base-Base interactions energy: -654.620 where: short stacking energy: -276.341 Base-Backbone interact. energy: -1.148 local terms energy: -275.359892 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -899.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.411754 (E_RNA) where: Base-Base interactions energy: -634.951 where: short stacking energy: -271.327 Base-Backbone interact. energy: 1.391 local terms energy: -265.851426 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -815.884155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.884155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.884155 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -234.182 Base-Backbone interact. energy: -2.148 local terms energy: -252.525275 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -70.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -820.044128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.044128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.044128 (E_RNA) where: Base-Base interactions energy: -560.846 where: short stacking energy: -254.661 Base-Backbone interact. energy: -0.832 local terms energy: -258.366143 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -79.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -738.895777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.895777 (E_RNA) where: Base-Base interactions energy: -497.190 where: short stacking energy: -228.407 Base-Backbone interact. energy: -0.547 local terms energy: -241.158645 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -637.020812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.020812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.020812 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -191.569 Base-Backbone interact. energy: -0.336 local terms energy: -204.003152 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -572.479692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.479692 (E_RNA) where: Base-Base interactions energy: -365.442 where: short stacking energy: -175.981 Base-Backbone interact. energy: -2.160 local terms energy: -204.877726 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -16.598 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: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -424.907788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.907788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.907788 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -124.876 Base-Backbone interact. energy: -1.262 local terms energy: -169.291433 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -22.997 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: 329 Temperature: 1.300000 Total energy: -341.866459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.866459 (E_RNA) where: Base-Base interactions energy: -180.333 where: short stacking energy: -92.624 Base-Backbone interact. energy: -0.600 local terms energy: -160.933460 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -10.732 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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -223.017584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.017584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.017584 (E_RNA) where: Base-Base interactions energy: -101.995 where: short stacking energy: -50.674 Base-Backbone interact. energy: 0.291 local terms energy: -121.313181 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: 17.884 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: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -939.288439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.288439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.288439 (E_RNA) where: Base-Base interactions energy: -662.293 where: short stacking energy: -281.591 Base-Backbone interact. energy: -1.101 local terms energy: -275.894416 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -40.213 tors. eta vs tors. theta energy: -84.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -897.480305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.480305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.480305 (E_RNA) where: Base-Base interactions energy: -621.088 where: short stacking energy: -259.243 Base-Backbone interact. energy: -0.204 local terms energy: -276.187910 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -75.452 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: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -821.409185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.409185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.409185 (E_RNA) where: Base-Base interactions energy: -569.596 where: short stacking energy: -252.261 Base-Backbone interact. energy: -0.667 local terms energy: -251.146200 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -814.873477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.873477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.873477 (E_RNA) where: Base-Base interactions energy: -563.781 where: short stacking energy: -242.157 Base-Backbone interact. energy: 0.351 local terms energy: -251.443970 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -36.057 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -730.169567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.169567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.169567 (E_RNA) where: Base-Base interactions energy: -484.680 where: short stacking energy: -224.545 Base-Backbone interact. energy: -0.324 local terms energy: -245.166089 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -70.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -620.221712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.221712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.221712 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -192.897 Base-Backbone interact. energy: 0.044 local terms energy: -213.144969 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -575.565937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565937 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.845 local terms energy: -206.241344 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -416.694674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.694674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.694674 (E_RNA) where: Base-Base interactions energy: -252.428 where: short stacking energy: -115.102 Base-Backbone interact. energy: -1.189 local terms energy: -163.077223 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -22.599 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -330.541003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.541003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.541003 (E_RNA) where: Base-Base interactions energy: -159.680 where: short stacking energy: -89.431 Base-Backbone interact. energy: 5.653 local terms energy: -176.514293 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -224.258828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.258828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.258828 (E_RNA) where: Base-Base interactions energy: -82.993 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.521 local terms energy: -140.745137 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -941.723853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.723853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.723853 (E_RNA) where: Base-Base interactions energy: -651.930 where: short stacking energy: -285.572 Base-Backbone interact. energy: -1.073 local terms energy: -288.720737 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -839.552096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.552096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.552096 (E_RNA) where: Base-Base interactions energy: -570.872 where: short stacking energy: -260.298 Base-Backbone interact. energy: -1.450 local terms energy: -267.229723 where: bonds (distance) C4'-P energy: -42.737 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -871.413032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.413032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.413032 (E_RNA) where: Base-Base interactions energy: -611.274 where: short stacking energy: -261.360 Base-Backbone interact. energy: -1.115 local terms energy: -259.024430 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -65.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -832.830836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.830836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.830836 (E_RNA) where: Base-Base interactions energy: -560.316 where: short stacking energy: -258.451 Base-Backbone interact. energy: -0.553 local terms energy: -271.962354 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -36.332 tors. eta vs tors. theta energy: -79.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -741.843131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.843131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.843131 (E_RNA) where: Base-Base interactions energy: -513.038 where: short stacking energy: -217.807 Base-Backbone interact. energy: -1.457 local terms energy: -227.347932 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -61.734 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -617.930097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.930097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930097 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -192.037 Base-Backbone interact. energy: 0.328 local terms energy: -213.384878 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -589.089288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089288 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.668 local terms energy: -203.251906 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -420.353389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.353389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.353389 (E_RNA) where: Base-Base interactions energy: -238.114 where: short stacking energy: -123.017 Base-Backbone interact. energy: -0.887 local terms energy: -181.352019 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -11.631 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -340.548262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.548262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.548262 (E_RNA) where: Base-Base interactions energy: -178.198 where: short stacking energy: -104.999 Base-Backbone interact. energy: 3.964 local terms energy: -166.314307 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -38.280 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -211.022490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.022490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.022490 (E_RNA) where: Base-Base interactions energy: -62.346 where: short stacking energy: -48.473 Base-Backbone interact. energy: -1.811 local terms energy: -146.865394 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: 8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -941.588492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.588492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.588492 (E_RNA) where: Base-Base interactions energy: -662.082 where: short stacking energy: -276.727 Base-Backbone interact. energy: 1.507 local terms energy: -281.014076 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -79.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -851.397405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.397405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.397405 (E_RNA) where: Base-Base interactions energy: -574.973 where: short stacking energy: -256.972 Base-Backbone interact. energy: -0.846 local terms energy: -275.578742 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -80.811 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: 332 Temperature: 1.000000 Total energy: -875.465573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.465573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.465573 (E_RNA) where: Base-Base interactions energy: -623.306 where: short stacking energy: -259.378 Base-Backbone interact. energy: -1.564 local terms energy: -250.595412 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -812.152203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.152203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.152203 (E_RNA) where: Base-Base interactions energy: -553.328 where: short stacking energy: -242.954 Base-Backbone interact. energy: 0.949 local terms energy: -259.772409 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -71.532 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -750.540993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.540993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.540993 (E_RNA) where: Base-Base interactions energy: -496.799 where: short stacking energy: -233.097 Base-Backbone interact. energy: -0.036 local terms energy: -253.705791 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -531.447768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.447768 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.914 local terms energy: -200.883070 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -569.197074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.197074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.197074 (E_RNA) where: Base-Base interactions energy: -355.536 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.436 local terms energy: -213.224547 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -48.196 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -433.132945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.132945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.132945 (E_RNA) where: Base-Base interactions energy: -251.696 where: short stacking energy: -122.699 Base-Backbone interact. energy: 1.002 local terms energy: -182.438201 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -318.159781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.159781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.159781 (E_RNA) where: Base-Base interactions energy: -179.975 where: short stacking energy: -91.941 Base-Backbone interact. energy: -0.605 local terms energy: -137.579900 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -215.509584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.509584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.509584 (E_RNA) where: Base-Base interactions energy: -61.894 where: short stacking energy: -50.887 Base-Backbone interact. energy: 1.868 local terms energy: -155.483701 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: 4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -923.432291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.432291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.432291 (E_RNA) where: Base-Base interactions energy: -641.421 where: short stacking energy: -271.980 Base-Backbone interact. energy: -1.196 local terms energy: -280.815159 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -77.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -848.509096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.509096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.509096 (E_RNA) where: Base-Base interactions energy: -570.310 where: short stacking energy: -256.162 Base-Backbone interact. energy: -0.738 local terms energy: -277.460851 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -80.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -864.323907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.323907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.323907 (E_RNA) where: Base-Base interactions energy: -601.937 where: short stacking energy: -239.123 Base-Backbone interact. energy: -0.157 local terms energy: -262.230131 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -63.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -798.596309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.596309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.596309 (E_RNA) where: Base-Base interactions energy: -537.690 where: short stacking energy: -234.072 Base-Backbone interact. energy: -0.827 local terms energy: -260.079204 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -73.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -729.236083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.236083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.236083 (E_RNA) where: Base-Base interactions energy: -496.234 where: short stacking energy: -199.321 Base-Backbone interact. energy: -1.000 local terms energy: -232.002219 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -54.635 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -601.668866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.668866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.668866 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -189.761 Base-Backbone interact. energy: -1.734 local terms energy: -205.606232 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -547.322751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.322751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.322751 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -152.800 Base-Backbone interact. energy: 8.960 local terms energy: -185.943286 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -427.059439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.059439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.059439 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -131.191 Base-Backbone interact. energy: 2.852 local terms energy: -163.812666 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -335.733368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.733368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.733368 (E_RNA) where: Base-Base interactions energy: -172.649 where: short stacking energy: -100.524 Base-Backbone interact. energy: -0.507 local terms energy: -162.577484 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -212.493013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.493013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.493013 (E_RNA) where: Base-Base interactions energy: -84.370 where: short stacking energy: -52.749 Base-Backbone interact. energy: 4.918 local terms energy: -133.041513 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: 12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -915.817728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.817728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.817728 (E_RNA) where: Base-Base interactions energy: -637.508 where: short stacking energy: -271.599 Base-Backbone interact. energy: -1.110 local terms energy: -277.199736 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -845.509217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.509217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.509217 (E_RNA) where: Base-Base interactions energy: -579.886 where: short stacking energy: -264.140 Base-Backbone interact. energy: -0.107 local terms energy: -265.516727 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -79.200 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: 334 Temperature: 1.000000 Total energy: -850.420480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.420480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.420480 (E_RNA) where: Base-Base interactions energy: -603.613 where: short stacking energy: -242.551 Base-Backbone interact. energy: -0.541 local terms energy: -246.266539 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -805.409623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.409623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.409623 (E_RNA) where: Base-Base interactions energy: -546.897 where: short stacking energy: -226.054 Base-Backbone interact. energy: -0.374 local terms energy: -258.138119 where: bonds (distance) C4'-P energy: -48.337 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -79.111 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -733.230747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.230747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.230747 (E_RNA) where: Base-Base interactions energy: -495.069 where: short stacking energy: -213.385 Base-Backbone interact. energy: -1.607 local terms energy: -236.554615 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -63.035 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: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -622.487762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.487762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.487762 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -175.192 Base-Backbone interact. energy: -1.327 local terms energy: -234.570239 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -559.207017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207017 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -166.475 Base-Backbone interact. energy: -1.223 local terms energy: -190.893382 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -410.372486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.372486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.372486 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -120.324 Base-Backbone interact. energy: 1.741 local terms energy: -158.265838 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -314.684126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.684126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.684126 (E_RNA) where: Base-Base interactions energy: -158.440 where: short stacking energy: -92.687 Base-Backbone interact. energy: 2.604 local terms energy: -158.848129 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -233.075584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.075584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.075584 (E_RNA) where: Base-Base interactions energy: -101.113 where: short stacking energy: -56.866 Base-Backbone interact. energy: 1.023 local terms energy: -132.986173 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: 12.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -905.894590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.894590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.894590 (E_RNA) where: Base-Base interactions energy: -625.378 where: short stacking energy: -263.495 Base-Backbone interact. energy: -1.367 local terms energy: -279.150000 where: bonds (distance) C4'-P energy: -52.321 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -79.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -835.091489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.091489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.091489 (E_RNA) where: Base-Base interactions energy: -570.953 where: short stacking energy: -246.741 Base-Backbone interact. energy: -1.142 local terms energy: -262.996138 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -69.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -850.519657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.519657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.519657 (E_RNA) where: Base-Base interactions energy: -604.531 where: short stacking energy: -241.446 Base-Backbone interact. energy: -1.924 local terms energy: -244.064275 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -66.109 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -819.877999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.877999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.877999 (E_RNA) where: Base-Base interactions energy: -569.327 where: short stacking energy: -246.374 Base-Backbone interact. energy: -0.417 local terms energy: -250.133928 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -735.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.175732 (E_RNA) where: Base-Base interactions energy: -502.618 where: short stacking energy: -227.411 Base-Backbone interact. energy: -0.479 local terms energy: -232.078462 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -64.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -599.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122544 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -184.187 Base-Backbone interact. energy: -0.473 local terms energy: -212.019363 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -576.185148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.185148 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -168.922 Base-Backbone interact. energy: 0.167 local terms energy: -202.669708 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -432.311490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.311490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.311490 (E_RNA) where: Base-Base interactions energy: -261.800 where: short stacking energy: -103.137 Base-Backbone interact. energy: 4.188 local terms energy: -174.699335 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -342.258027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.258027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.258027 (E_RNA) where: Base-Base interactions energy: -176.445 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.332 local terms energy: -165.481080 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: 0.357 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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -227.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445086 (E_RNA) where: Base-Base interactions energy: -76.379 where: short stacking energy: -72.241 Base-Backbone interact. energy: 1.073 local terms energy: -152.139152 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -897.338365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.338365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.338365 (E_RNA) where: Base-Base interactions energy: -623.856 where: short stacking energy: -271.154 Base-Backbone interact. energy: -1.839 local terms energy: -271.643047 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -62.623 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -75.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -836.426510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.426510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.426510 (E_RNA) where: Base-Base interactions energy: -577.744 where: short stacking energy: -255.915 Base-Backbone interact. energy: -0.534 local terms energy: -258.147582 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -843.808884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.808884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.808884 (E_RNA) where: Base-Base interactions energy: -585.439 where: short stacking energy: -249.257 Base-Backbone interact. energy: -1.254 local terms energy: -257.115985 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -67.093 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -812.523111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.523111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.523111 (E_RNA) where: Base-Base interactions energy: -551.365 where: short stacking energy: -232.819 Base-Backbone interact. energy: -1.269 local terms energy: -259.889214 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -72.397 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -731.005282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.005282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.005282 (E_RNA) where: Base-Base interactions energy: -508.749 where: short stacking energy: -215.446 Base-Backbone interact. energy: -1.055 local terms energy: -221.201343 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -67.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -613.325965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.325965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.325965 (E_RNA) where: Base-Base interactions energy: -381.292 where: short stacking energy: -177.894 Base-Backbone interact. energy: -1.051 local terms energy: -230.982173 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -59.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -575.794478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794478 (E_RNA) where: Base-Base interactions energy: -352.864 where: short stacking energy: -176.082 Base-Backbone interact. energy: -1.192 local terms energy: -221.738417 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -406.104934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.104934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.104934 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -127.084 Base-Backbone interact. energy: -0.840 local terms energy: -163.383873 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -310.886410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.886410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.886410 (E_RNA) where: Base-Base interactions energy: -152.021 where: short stacking energy: -98.887 Base-Backbone interact. energy: 1.187 local terms energy: -160.052921 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -205.663873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.663873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.663873 (E_RNA) where: Base-Base interactions energy: -64.889 where: short stacking energy: -59.460 Base-Backbone interact. energy: -1.621 local terms energy: -139.154007 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -923.149552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.149552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.149552 (E_RNA) where: Base-Base interactions energy: -647.348 where: short stacking energy: -279.104 Base-Backbone interact. energy: -0.494 local terms energy: -275.307702 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -49.821 tors. eta vs tors. theta energy: -83.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -855.514735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.514735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.514735 (E_RNA) where: Base-Base interactions energy: -589.985 where: short stacking energy: -240.082 Base-Backbone interact. energy: -1.321 local terms energy: -264.208998 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -808.649907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.649907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.649907 (E_RNA) where: Base-Base interactions energy: -541.425 where: short stacking energy: -237.175 Base-Backbone interact. energy: -0.634 local terms energy: -266.590608 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -805.130367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.130367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.130367 (E_RNA) where: Base-Base interactions energy: -563.805 where: short stacking energy: -237.169 Base-Backbone interact. energy: -0.202 local terms energy: -241.123771 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -71.446 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -727.434730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.434730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.434730 (E_RNA) where: Base-Base interactions energy: -487.119 where: short stacking energy: -201.647 Base-Backbone interact. energy: -0.210 local terms energy: -240.105587 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -601.196223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.196223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196223 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -194.122 Base-Backbone interact. energy: -1.141 local terms energy: -209.400846 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -49.417 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -582.354453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.354453 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -168.316 Base-Backbone interact. energy: 1.129 local terms energy: -206.656885 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -46.248 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -489.013708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.013708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.013708 (E_RNA) where: Base-Base interactions energy: -292.196 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.521 local terms energy: -196.296862 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -35.835 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: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -350.924321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924321 (E_RNA) where: Base-Base interactions energy: -192.627 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.559 local terms energy: -157.738640 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -247.587149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.587149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.587149 (E_RNA) where: Base-Base interactions energy: -110.906 where: short stacking energy: -82.494 Base-Backbone interact. energy: -0.106 local terms energy: -136.575236 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: 7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -919.287514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.287514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.287514 (E_RNA) where: Base-Base interactions energy: -638.238 where: short stacking energy: -280.367 Base-Backbone interact. energy: 0.471 local terms energy: -281.520640 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -80.533 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: 338 Temperature: 0.950000 Total energy: -873.372881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.372881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.372881 (E_RNA) where: Base-Base interactions energy: -613.806 where: short stacking energy: -243.496 Base-Backbone interact. energy: -1.408 local terms energy: -258.159581 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -813.726510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.726510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.726510 (E_RNA) where: Base-Base interactions energy: -545.861 where: short stacking energy: -257.918 Base-Backbone interact. energy: -0.577 local terms energy: -267.288442 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -74.052 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -766.892455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.892455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.892455 (E_RNA) where: Base-Base interactions energy: -517.351 where: short stacking energy: -223.942 Base-Backbone interact. energy: 2.408 local terms energy: -251.949604 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -59.299 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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -719.959041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.959041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.959041 (E_RNA) where: Base-Base interactions energy: -475.906 where: short stacking energy: -213.555 Base-Backbone interact. energy: -0.322 local terms energy: -243.731079 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -71.674 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -588.125853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.125853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125853 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -177.199 Base-Backbone interact. energy: 0.865 local terms energy: -211.938197 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -563.322010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.322010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322010 (E_RNA) where: Base-Base interactions energy: -362.094 where: short stacking energy: -166.253 Base-Backbone interact. energy: 1.414 local terms energy: -202.641124 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -48.665 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -495.957736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.957736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.957736 (E_RNA) where: Base-Base interactions energy: -309.221 where: short stacking energy: -130.664 Base-Backbone interact. energy: -3.314 local terms energy: -183.422685 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -345.135498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.135498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.135498 (E_RNA) where: Base-Base interactions energy: -182.409 where: short stacking energy: -108.674 Base-Backbone interact. energy: 0.780 local terms energy: -163.506742 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -11.871 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: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -222.841882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.841882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.841882 (E_RNA) where: Base-Base interactions energy: -68.643 where: short stacking energy: -49.810 Base-Backbone interact. energy: 0.824 local terms energy: -155.022782 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -24.007 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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -931.899004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.899004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.899004 (E_RNA) where: Base-Base interactions energy: -640.187 where: short stacking energy: -277.794 Base-Backbone interact. energy: -0.788 local terms energy: -290.924031 where: bonds (distance) C4'-P energy: -54.257 bonds (distance) P-C4' energy: -53.731 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -82.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -874.257824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.257824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.257824 (E_RNA) where: Base-Base interactions energy: -607.410 where: short stacking energy: -257.722 Base-Backbone interact. energy: 2.117 local terms energy: -268.965435 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -70.963 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: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -828.977209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.977209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.977209 (E_RNA) where: Base-Base interactions energy: -554.882 where: short stacking energy: -249.441 Base-Backbone interact. energy: -0.716 local terms energy: -273.378728 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -760.197469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.197469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.197469 (E_RNA) where: Base-Base interactions energy: -522.477 where: short stacking energy: -236.957 Base-Backbone interact. energy: -1.156 local terms energy: -236.564548 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -710.922348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.922348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.922348 (E_RNA) where: Base-Base interactions energy: -481.566 where: short stacking energy: -214.026 Base-Backbone interact. energy: -1.022 local terms energy: -228.334394 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -47.195 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -606.158278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.158278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.158278 (E_RNA) where: Base-Base interactions energy: -374.656 where: short stacking energy: -178.761 Base-Backbone interact. energy: -0.534 local terms energy: -230.967847 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -586.642932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642932 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -158.428 Base-Backbone interact. energy: 0.010 local terms energy: -208.615165 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -509.355134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.355134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.355134 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -152.560 Base-Backbone interact. energy: -1.539 local terms energy: -184.946726 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -41.730 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -339.396714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.396714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.396714 (E_RNA) where: Base-Base interactions energy: -187.875 where: short stacking energy: -103.530 Base-Backbone interact. energy: -1.160 local terms energy: -150.362496 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -256.863044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.863044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.863044 (E_RNA) where: Base-Base interactions energy: -116.323 where: short stacking energy: -89.704 Base-Backbone interact. energy: -0.807 local terms energy: -139.733606 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: 3.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -926.779929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.779929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.779929 (E_RNA) where: Base-Base interactions energy: -640.927 where: short stacking energy: -280.700 Base-Backbone interact. energy: -0.931 local terms energy: -284.921712 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -80.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -889.053877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.053877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.053877 (E_RNA) where: Base-Base interactions energy: -633.571 where: short stacking energy: -270.174 Base-Backbone interact. energy: -1.462 local terms energy: -254.020773 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -810.630026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.630026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.630026 (E_RNA) where: Base-Base interactions energy: -548.041 where: short stacking energy: -232.199 Base-Backbone interact. energy: -0.727 local terms energy: -261.861737 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -783.199262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.199262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.199262 (E_RNA) where: Base-Base interactions energy: -538.456 where: short stacking energy: -239.117 Base-Backbone interact. energy: -0.982 local terms energy: -243.761334 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -709.270413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.270413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.270413 (E_RNA) where: Base-Base interactions energy: -470.532 where: short stacking energy: -202.205 Base-Backbone interact. energy: -0.916 local terms energy: -237.821832 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -591.326021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.326021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326021 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -189.470 Base-Backbone interact. energy: -1.209 local terms energy: -212.859653 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.559 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: 340 Temperature: 1.200000 Total energy: -556.876549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876549 (E_RNA) where: Base-Base interactions energy: -348.497 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.863 local terms energy: -207.517117 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -42.942 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -518.206726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.206726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.206726 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.633 local terms energy: -186.937032 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -329.808246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.808246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.808246 (E_RNA) where: Base-Base interactions energy: -159.000 where: short stacking energy: -96.851 Base-Backbone interact. energy: -0.972 local terms energy: -169.835878 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -16.099 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -230.589136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.589136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.589136 (E_RNA) where: Base-Base interactions energy: -77.017 where: short stacking energy: -67.740 Base-Backbone interact. energy: -0.675 local terms energy: -152.897944 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -909.471996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.471996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.471996 (E_RNA) where: Base-Base interactions energy: -632.659 where: short stacking energy: -279.126 Base-Backbone interact. energy: -0.705 local terms energy: -276.108139 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -81.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -896.407836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.407836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.407836 (E_RNA) where: Base-Base interactions energy: -631.340 where: short stacking energy: -272.015 Base-Backbone interact. energy: -1.039 local terms energy: -264.028419 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -833.558150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.558150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.558150 (E_RNA) where: Base-Base interactions energy: -559.495 where: short stacking energy: -254.872 Base-Backbone interact. energy: -0.086 local terms energy: -273.977811 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -80.785 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -777.784756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.784756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.784756 (E_RNA) where: Base-Base interactions energy: -538.727 where: short stacking energy: -222.534 Base-Backbone interact. energy: -0.076 local terms energy: -238.981685 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -710.851207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.851207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.851207 (E_RNA) where: Base-Base interactions energy: -488.449 where: short stacking energy: -205.668 Base-Backbone interact. energy: -0.501 local terms energy: -221.901338 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -33.384 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -643.523077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.523077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.523077 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -187.684 Base-Backbone interact. energy: -1.659 local terms energy: -210.975415 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -56.563 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: 341 Temperature: 1.200000 Total energy: -557.736742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736742 (E_RNA) where: Base-Base interactions energy: -366.676 where: short stacking energy: -179.260 Base-Backbone interact. energy: 1.012 local terms energy: -192.072652 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -540.584773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.584773 (E_RNA) where: Base-Base interactions energy: -344.475 where: short stacking energy: -173.958 Base-Backbone interact. energy: -0.539 local terms energy: -195.570513 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -323.279880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.279880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279880 (E_RNA) where: Base-Base interactions energy: -165.880 where: short stacking energy: -87.333 Base-Backbone interact. energy: -1.545 local terms energy: -155.855394 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -196.499567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.499567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.499567 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -54.214 Base-Backbone interact. energy: -2.352 local terms energy: -124.210701 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: 1.204 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -936.586214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.586214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.586214 (E_RNA) where: Base-Base interactions energy: -661.288 where: short stacking energy: -275.139 Base-Backbone interact. energy: 0.906 local terms energy: -276.203687 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -45.878 tors. eta vs tors. theta energy: -81.663 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: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -881.710578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.710578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.710578 (E_RNA) where: Base-Base interactions energy: -606.128 where: short stacking energy: -260.117 Base-Backbone interact. energy: -1.041 local terms energy: -274.541308 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -76.839 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: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -808.241909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.241909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.241909 (E_RNA) where: Base-Base interactions energy: -558.035 where: short stacking energy: -253.820 Base-Backbone interact. energy: -0.470 local terms energy: -249.737155 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -74.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -792.574521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.574521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.574521 (E_RNA) where: Base-Base interactions energy: -545.223 where: short stacking energy: -230.465 Base-Backbone interact. energy: -0.224 local terms energy: -247.127355 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -70.427 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -691.615561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.615561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.615561 (E_RNA) where: Base-Base interactions energy: -458.741 where: short stacking energy: -198.935 Base-Backbone interact. energy: -0.679 local terms energy: -232.195916 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -55.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -661.088575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.088575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.088575 (E_RNA) where: Base-Base interactions energy: -438.779 where: short stacking energy: -188.324 Base-Backbone interact. energy: -2.350 local terms energy: -219.958987 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -50.983 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -562.513120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513120 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -177.327 Base-Backbone interact. energy: -1.830 local terms energy: -193.122729 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -531.184063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184063 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.552 local terms energy: -180.078040 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -324.723442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.723442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.723442 (E_RNA) where: Base-Base interactions energy: -170.363 where: short stacking energy: -103.209 Base-Backbone interact. energy: -0.479 local terms energy: -153.881403 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -17.569 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -259.250193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.250193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.250193 (E_RNA) where: Base-Base interactions energy: -118.463 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.289 local terms energy: -140.498142 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -939.450211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.450211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.450211 (E_RNA) where: Base-Base interactions energy: -658.556 where: short stacking energy: -271.688 Base-Backbone interact. energy: -0.664 local terms energy: -280.230824 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -77.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -880.162167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.162167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.162167 (E_RNA) where: Base-Base interactions energy: -613.002 where: short stacking energy: -255.251 Base-Backbone interact. energy: 0.043 local terms energy: -267.203286 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -828.276339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.276339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.276339 (E_RNA) where: Base-Base interactions energy: -562.739 where: short stacking energy: -253.507 Base-Backbone interact. energy: -0.643 local terms energy: -264.893699 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -72.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -792.040996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.040996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.040996 (E_RNA) where: Base-Base interactions energy: -541.051 where: short stacking energy: -229.878 Base-Backbone interact. energy: -0.076 local terms energy: -250.914382 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -77.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -692.966265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.966265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.966265 (E_RNA) where: Base-Base interactions energy: -454.083 where: short stacking energy: -210.383 Base-Backbone interact. energy: -0.494 local terms energy: -238.389225 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -31.010 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -634.898567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.898567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.898567 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -187.929 Base-Backbone interact. energy: -0.518 local terms energy: -195.822864 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -554.279414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.279414 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -150.232 Base-Backbone interact. energy: -1.059 local terms energy: -200.491324 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -535.472482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.472482 (E_RNA) where: Base-Base interactions energy: -340.792 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.340 local terms energy: -194.340174 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -318.407417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.407417 (E_RNA) where: Base-Base interactions energy: -155.260 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.539 local terms energy: -162.608035 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -4.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -276.303724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.303724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.303724 (E_RNA) where: Base-Base interactions energy: -136.646 where: short stacking energy: -79.218 Base-Backbone interact. energy: -1.428 local terms energy: -138.229780 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -918.518393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.518393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.518393 (E_RNA) where: Base-Base interactions energy: -629.960 where: short stacking energy: -267.448 Base-Backbone interact. energy: -0.193 local terms energy: -288.365295 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -78.264 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -887.482489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.482489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.482489 (E_RNA) where: Base-Base interactions energy: -606.390 where: short stacking energy: -257.376 Base-Backbone interact. energy: -0.889 local terms energy: -280.202995 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -815.722769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.722769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.722769 (E_RNA) where: Base-Base interactions energy: -557.873 where: short stacking energy: -244.702 Base-Backbone interact. energy: 0.665 local terms energy: -258.514113 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -807.604686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.604686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.604686 (E_RNA) where: Base-Base interactions energy: -558.749 where: short stacking energy: -253.731 Base-Backbone interact. energy: -0.539 local terms energy: -248.317419 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -75.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -714.178063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.178063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.178063 (E_RNA) where: Base-Base interactions energy: -493.308 where: short stacking energy: -220.586 Base-Backbone interact. energy: -1.941 local terms energy: -218.929407 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -56.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -650.987919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.987919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.987919 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -197.348 Base-Backbone interact. energy: -0.183 local terms energy: -235.805898 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -583.991834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.991834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991834 (E_RNA) where: Base-Base interactions energy: -376.399 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.977 local terms energy: -206.616147 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -533.983042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.983042 (E_RNA) where: Base-Base interactions energy: -327.283 where: short stacking energy: -150.415 Base-Backbone interact. energy: -1.125 local terms energy: -205.574438 where: bonds (distance) C4'-P energy: -53.140 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -43.935 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -252.507606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.507606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.507606 (E_RNA) where: Base-Base interactions energy: -105.120 where: short stacking energy: -81.090 Base-Backbone interact. energy: 0.471 local terms energy: -147.859084 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -291.597444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.597444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.597444 (E_RNA) where: Base-Base interactions energy: -142.308 where: short stacking energy: -79.869 Base-Backbone interact. energy: 3.092 local terms energy: -152.382048 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -933.723548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.723548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.723548 (E_RNA) where: Base-Base interactions energy: -656.513 where: short stacking energy: -274.943 Base-Backbone interact. energy: -1.197 local terms energy: -276.013181 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -78.767 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -887.984955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.984955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.984955 (E_RNA) where: Base-Base interactions energy: -627.185 where: short stacking energy: -256.595 Base-Backbone interact. energy: -0.663 local terms energy: -260.136642 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -72.874 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: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -806.632076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.632076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.632076 (E_RNA) where: Base-Base interactions energy: -542.549 where: short stacking energy: -233.929 Base-Backbone interact. energy: -0.419 local terms energy: -263.663934 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -73.451 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -761.287935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.287935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.287935 (E_RNA) where: Base-Base interactions energy: -519.623 where: short stacking energy: -228.281 Base-Backbone interact. energy: -0.424 local terms energy: -241.241030 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -769.600935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.600935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.600935 (E_RNA) where: Base-Base interactions energy: -524.678 where: short stacking energy: -227.277 Base-Backbone interact. energy: -0.021 local terms energy: -244.902163 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -33.765 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -652.389521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.389521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.389521 (E_RNA) where: Base-Base interactions energy: -443.195 where: short stacking energy: -187.004 Base-Backbone interact. energy: 0.340 local terms energy: -209.534592 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -541.014245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.014245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.014245 (E_RNA) where: Base-Base interactions energy: -337.786 where: short stacking energy: -155.300 Base-Backbone interact. energy: -1.213 local terms energy: -202.014401 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -522.203619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.203619 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -152.841 Base-Backbone interact. energy: 0.263 local terms energy: -197.114312 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -278.590095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.590095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.590095 (E_RNA) where: Base-Base interactions energy: -139.824 where: short stacking energy: -76.023 Base-Backbone interact. energy: -0.666 local terms energy: -138.099929 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -327.761917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.761917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.761917 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.360 local terms energy: -160.929546 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -933.420646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.420646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.420646 (E_RNA) where: Base-Base interactions energy: -655.409 where: short stacking energy: -273.989 Base-Backbone interact. energy: -0.742 local terms energy: -277.269317 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -83.653 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: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -880.633486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.633486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.633486 (E_RNA) where: Base-Base interactions energy: -620.188 where: short stacking energy: -247.520 Base-Backbone interact. energy: 0.011 local terms energy: -260.457071 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -810.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.447912 (E_RNA) where: Base-Base interactions energy: -551.260 where: short stacking energy: -236.799 Base-Backbone interact. energy: -1.289 local terms energy: -257.899011 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -768.542263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.542263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.542263 (E_RNA) where: Base-Base interactions energy: -512.296 where: short stacking energy: -235.728 Base-Backbone interact. energy: -0.441 local terms energy: -255.804658 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -63.467 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: 346 Temperature: 1.100000 Total energy: -739.416083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.416083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.416083 (E_RNA) where: Base-Base interactions energy: -500.802 where: short stacking energy: -220.752 Base-Backbone interact. energy: -0.628 local terms energy: -237.985908 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -677.046325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.046325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.046325 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -195.057 Base-Backbone interact. energy: -0.716 local terms energy: -231.265812 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -61.079 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: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -554.108866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.108866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.108866 (E_RNA) where: Base-Base interactions energy: -350.520 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.960 local terms energy: -202.628787 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -527.233962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.233962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233962 (E_RNA) where: Base-Base interactions energy: -327.599 where: short stacking energy: -162.328 Base-Backbone interact. energy: 0.255 local terms energy: -199.889667 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -338.061130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.061130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.061130 (E_RNA) where: Base-Base interactions energy: -176.312 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.158 local terms energy: -161.591460 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -240.834079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.834079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.834079 (E_RNA) where: Base-Base interactions energy: -107.590 where: short stacking energy: -72.782 Base-Backbone interact. energy: -1.017 local terms energy: -132.226502 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: 1.760 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -934.210466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.210466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.210466 (E_RNA) where: Base-Base interactions energy: -655.728 where: short stacking energy: -283.365 Base-Backbone interact. energy: -0.970 local terms energy: -277.512146 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -63.657 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -80.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -875.985718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.985718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.985718 (E_RNA) where: Base-Base interactions energy: -611.019 where: short stacking energy: -246.919 Base-Backbone interact. energy: -0.888 local terms energy: -264.078823 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -56.849 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -67.919 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -796.012285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.012285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.012285 (E_RNA) where: Base-Base interactions energy: -537.246 where: short stacking energy: -237.433 Base-Backbone interact. energy: -0.582 local terms energy: -258.184742 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -71.311 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -764.479780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.479780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.479780 (E_RNA) where: Base-Base interactions energy: -519.575 where: short stacking energy: -225.813 Base-Backbone interact. energy: 1.646 local terms energy: -246.550003 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -722.265972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.265972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.265972 (E_RNA) where: Base-Base interactions energy: -481.251 where: short stacking energy: -222.538 Base-Backbone interact. energy: 1.702 local terms energy: -242.716707 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -65.849 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -654.087534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.087534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.087534 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -197.207 Base-Backbone interact. energy: -1.064 local terms energy: -206.573605 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -595.557669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557669 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -186.563 Base-Backbone interact. energy: -0.838 local terms energy: -219.579821 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -535.048772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.048772 (E_RNA) where: Base-Base interactions energy: -348.011 where: short stacking energy: -174.613 Base-Backbone interact. energy: -1.003 local terms energy: -186.034845 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -36.141 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: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -345.214767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.214767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.214767 (E_RNA) where: Base-Base interactions energy: -170.058 where: short stacking energy: -92.234 Base-Backbone interact. energy: -1.765 local terms energy: -173.391069 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -12.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -228.138595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.138595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.138595 (E_RNA) where: Base-Base interactions energy: -74.663 where: short stacking energy: -63.392 Base-Backbone interact. energy: 0.151 local terms energy: -153.626541 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -905.497144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.497144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.497144 (E_RNA) where: Base-Base interactions energy: -624.741 where: short stacking energy: -260.868 Base-Backbone interact. energy: -1.719 local terms energy: -279.037180 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -78.793 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -913.165010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.165010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.165010 (E_RNA) where: Base-Base interactions energy: -640.778 where: short stacking energy: -266.681 Base-Backbone interact. energy: -1.068 local terms energy: -271.319490 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -78.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -806.953041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.953041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.953041 (E_RNA) where: Base-Base interactions energy: -542.579 where: short stacking energy: -231.280 Base-Backbone interact. energy: 0.191 local terms energy: -264.565831 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -72.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -763.074557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.074557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.074557 (E_RNA) where: Base-Base interactions energy: -515.758 where: short stacking energy: -221.618 Base-Backbone interact. energy: -0.763 local terms energy: -246.553972 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -717.055141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.055141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.055141 (E_RNA) where: Base-Base interactions energy: -479.339 where: short stacking energy: -203.530 Base-Backbone interact. energy: 0.014 local terms energy: -237.729926 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -53.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -665.863838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.863838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.863838 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -210.932 Base-Backbone interact. energy: -0.461 local terms energy: -227.303427 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -61.699 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -595.968656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.968656 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.150 local terms energy: -214.275283 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -517.864467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864467 (E_RNA) where: Base-Base interactions energy: -325.244 where: short stacking energy: -150.032 Base-Backbone interact. energy: -1.255 local terms energy: -191.364551 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -35.458 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: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -226.688231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.688231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.688231 (E_RNA) where: Base-Base interactions energy: -85.648 where: short stacking energy: -72.158 Base-Backbone interact. energy: -1.648 local terms energy: -139.392080 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -332.062852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.062852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.062852 (E_RNA) where: Base-Base interactions energy: -192.321 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.191 local terms energy: -139.551351 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -881.419650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.419650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.419650 (E_RNA) where: Base-Base interactions energy: -606.807 where: short stacking energy: -250.435 Base-Backbone interact. energy: -1.008 local terms energy: -273.605602 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -917.171074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.171074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.171074 (E_RNA) where: Base-Base interactions energy: -644.118 where: short stacking energy: -267.516 Base-Backbone interact. energy: -0.434 local terms energy: -272.618915 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -79.980 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -817.059229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.059229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.059229 (E_RNA) where: Base-Base interactions energy: -562.089 where: short stacking energy: -250.477 Base-Backbone interact. energy: -0.700 local terms energy: -254.269989 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -75.837 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: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -802.632445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.632445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.632445 (E_RNA) where: Base-Base interactions energy: -548.313 where: short stacking energy: -249.373 Base-Backbone interact. energy: -1.233 local terms energy: -253.086051 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -55.125 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -711.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.272546 (E_RNA) where: Base-Base interactions energy: -464.036 where: short stacking energy: -224.584 Base-Backbone interact. energy: -1.716 local terms energy: -245.521230 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -37.928 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -681.561001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.561001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.561001 (E_RNA) where: Base-Base interactions energy: -454.277 where: short stacking energy: -210.417 Base-Backbone interact. energy: 0.701 local terms energy: -227.984834 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -587.694426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.694426 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -184.868 Base-Backbone interact. energy: -0.275 local terms energy: -199.802935 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -536.599917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.599917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.599917 (E_RNA) where: Base-Base interactions energy: -319.415 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.846 local terms energy: -216.338758 where: bonds (distance) C4'-P energy: -53.374 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -234.123700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.123700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.123700 (E_RNA) where: Base-Base interactions energy: -103.875 where: short stacking energy: -78.640 Base-Backbone interact. energy: 0.635 local terms energy: -130.884333 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: 1.065 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -278.121533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.121533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.121533 (E_RNA) where: Base-Base interactions energy: -134.809 where: short stacking energy: -81.093 Base-Backbone interact. energy: -2.424 local terms energy: -140.888757 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -9.601 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -957.271307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.271307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.271307 (E_RNA) where: Base-Base interactions energy: -672.762 where: short stacking energy: -278.643 Base-Backbone interact. energy: 2.446 local terms energy: -286.955346 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -59.077 flat angles P-C4'-P energy: -41.544 tors. eta vs tors. theta energy: -83.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -873.204374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.204374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.204374 (E_RNA) where: Base-Base interactions energy: -615.654 where: short stacking energy: -264.055 Base-Backbone interact. energy: -1.484 local terms energy: -256.066039 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -73.864 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -820.971948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.971948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.971948 (E_RNA) where: Base-Base interactions energy: -562.634 where: short stacking energy: -250.023 Base-Backbone interact. energy: -0.098 local terms energy: -258.240248 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -73.194 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -779.491593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.491593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.491593 (E_RNA) where: Base-Base interactions energy: -532.219 where: short stacking energy: -236.143 Base-Backbone interact. energy: -0.186 local terms energy: -247.087187 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -68.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -679.720041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.720041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.720041 (E_RNA) where: Base-Base interactions energy: -467.205 where: short stacking energy: -191.259 Base-Backbone interact. energy: -1.361 local terms energy: -211.154426 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -45.726 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: 350 Temperature: 1.150000 Total energy: -702.238334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.238334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.238334 (E_RNA) where: Base-Base interactions energy: -465.133 where: short stacking energy: -217.640 Base-Backbone interact. energy: -0.808 local terms energy: -236.297183 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -613.254146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.254146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.254146 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -182.752 Base-Backbone interact. energy: -0.604 local terms energy: -188.393877 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -38.767 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -489.751973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.751973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.751973 (E_RNA) where: Base-Base interactions energy: -304.484 where: short stacking energy: -135.677 Base-Backbone interact. energy: 0.272 local terms energy: -185.540755 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -29.375 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: 350 Temperature: 1.300000 Total energy: -309.069546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.069546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.069546 (E_RNA) where: Base-Base interactions energy: -153.296 where: short stacking energy: -89.300 Base-Backbone interact. energy: -0.103 local terms energy: -155.671053 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -205.142933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.142933 (E_RNA) where: Base-Base interactions energy: -65.841 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.479 local terms energy: -138.822652 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: 6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -947.091702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.091702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.091702 (E_RNA) where: Base-Base interactions energy: -657.496 where: short stacking energy: -276.597 Base-Backbone interact. energy: -0.918 local terms energy: -288.677589 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -83.996 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -880.342230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.342230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.342230 (E_RNA) where: Base-Base interactions energy: -606.177 where: short stacking energy: -251.963 Base-Backbone interact. energy: -1.664 local terms energy: -272.501764 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -76.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -803.935487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.935487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.935487 (E_RNA) where: Base-Base interactions energy: -555.992 where: short stacking energy: -241.587 Base-Backbone interact. energy: -0.266 local terms energy: -247.677531 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -69.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -787.789975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.789975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.789975 (E_RNA) where: Base-Base interactions energy: -524.422 where: short stacking energy: -219.178 Base-Backbone interact. energy: -0.799 local terms energy: -262.568802 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -68.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -677.934581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.934581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.934581 (E_RNA) where: Base-Base interactions energy: -452.129 where: short stacking energy: -180.756 Base-Backbone interact. energy: -0.621 local terms energy: -225.184582 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -48.894 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -43.935 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -643.530209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.530209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.530209 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -190.755 Base-Backbone interact. energy: -1.252 local terms energy: -233.507262 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -690.975578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.975578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.975578 (E_RNA) where: Base-Base interactions energy: -467.584 where: short stacking energy: -211.451 Base-Backbone interact. energy: 0.118 local terms energy: -223.509339 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -455.944244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.944244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.944244 (E_RNA) where: Base-Base interactions energy: -298.256 where: short stacking energy: -140.989 Base-Backbone interact. energy: -2.395 local terms energy: -155.292649 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -24.664 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: 351 Temperature: 1.300000 Total energy: -240.727408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.727408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.727408 (E_RNA) where: Base-Base interactions energy: -87.358 where: short stacking energy: -78.948 Base-Backbone interact. energy: 2.161 local terms energy: -155.530264 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -26.799 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -212.366071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.366071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.366071 (E_RNA) where: Base-Base interactions energy: -55.162 where: short stacking energy: -56.952 Base-Backbone interact. energy: -1.700 local terms energy: -155.504498 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.785 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -915.774163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.774163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.774163 (E_RNA) where: Base-Base interactions energy: -630.365 where: short stacking energy: -275.387 Base-Backbone interact. energy: -1.613 local terms energy: -283.796369 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -84.663 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -919.641077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.641077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.641077 (E_RNA) where: Base-Base interactions energy: -644.162 where: short stacking energy: -277.885 Base-Backbone interact. energy: 0.171 local terms energy: -275.650091 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -85.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -812.368544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.368544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.368544 (E_RNA) where: Base-Base interactions energy: -550.212 where: short stacking energy: -230.571 Base-Backbone interact. energy: 2.148 local terms energy: -264.304422 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -759.812255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.812255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.812255 (E_RNA) where: Base-Base interactions energy: -506.381 where: short stacking energy: -220.610 Base-Backbone interact. energy: -1.169 local terms energy: -252.262940 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -723.092783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.092783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.092783 (E_RNA) where: Base-Base interactions energy: -489.596 where: short stacking energy: -218.376 Base-Backbone interact. energy: -0.323 local terms energy: -233.173484 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -650.211076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.211076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.211076 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -202.411 Base-Backbone interact. energy: 0.467 local terms energy: -225.306002 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -35.761 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -656.932585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.932585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.932585 (E_RNA) where: Base-Base interactions energy: -455.496 where: short stacking energy: -181.293 Base-Backbone interact. energy: 1.080 local terms energy: -202.517229 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -47.271 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -429.757738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.757738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.757738 (E_RNA) where: Base-Base interactions energy: -249.930 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.565 local terms energy: -179.262070 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -19.184 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -236.747488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.747488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.747488 (E_RNA) where: Base-Base interactions energy: -80.549 where: short stacking energy: -65.221 Base-Backbone interact. energy: 0.097 local terms energy: -156.295077 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -237.723151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.723151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.723151 (E_RNA) where: Base-Base interactions energy: -77.530 where: short stacking energy: -66.597 Base-Backbone interact. energy: 0.129 local terms energy: -160.322291 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: 3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -927.865186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.865186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.865186 (E_RNA) where: Base-Base interactions energy: -649.609 where: short stacking energy: -287.775 Base-Backbone interact. energy: -1.837 local terms energy: -276.420024 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -906.598641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.598641 (E_RNA) where: Base-Base interactions energy: -639.756 where: short stacking energy: -280.586 Base-Backbone interact. energy: -1.092 local terms energy: -265.751454 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -86.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -816.155497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.155497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.155497 (E_RNA) where: Base-Base interactions energy: -568.025 where: short stacking energy: -242.467 Base-Backbone interact. energy: -0.140 local terms energy: -247.990385 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -749.969326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.969326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.969326 (E_RNA) where: Base-Base interactions energy: -525.883 where: short stacking energy: -222.008 Base-Backbone interact. energy: -0.661 local terms energy: -223.424787 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -23.902 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -703.930847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.930847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.930847 (E_RNA) where: Base-Base interactions energy: -490.986 where: short stacking energy: -198.068 Base-Backbone interact. energy: -0.391 local terms energy: -212.554598 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -671.518821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.518821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.518821 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -195.700 Base-Backbone interact. energy: -1.136 local terms energy: -232.414153 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -631.039082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.039082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.039082 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -180.916 Base-Backbone interact. energy: -0.728 local terms energy: -211.482168 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -470.808525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.808525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.808525 (E_RNA) where: Base-Base interactions energy: -279.879 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.914 local terms energy: -190.015630 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -56.227 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -26.429 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: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -314.330462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.330462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.330462 (E_RNA) where: Base-Base interactions energy: -183.449 where: short stacking energy: -92.756 Base-Backbone interact. energy: 2.382 local terms energy: -133.263240 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: 4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -218.597839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.597839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.597839 (E_RNA) where: Base-Base interactions energy: -82.337 where: short stacking energy: -70.182 Base-Backbone interact. energy: -2.030 local terms energy: -134.230944 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -936.848311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.848311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.848311 (E_RNA) where: Base-Base interactions energy: -636.438 where: short stacking energy: -279.416 Base-Backbone interact. energy: -0.500 local terms energy: -299.910608 where: bonds (distance) C4'-P energy: -54.767 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -84.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -891.734597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.734597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.734597 (E_RNA) where: Base-Base interactions energy: -612.925 where: short stacking energy: -261.410 Base-Backbone interact. energy: 0.536 local terms energy: -279.345062 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -80.154 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -809.929099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.929099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.929099 (E_RNA) where: Base-Base interactions energy: -548.458 where: short stacking energy: -228.536 Base-Backbone interact. energy: -1.703 local terms energy: -259.768367 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -69.569 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -812.286404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.286404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.286404 (E_RNA) where: Base-Base interactions energy: -556.605 where: short stacking energy: -253.072 Base-Backbone interact. energy: -0.020 local terms energy: -255.660892 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -58.481 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -730.994962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.994962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.994962 (E_RNA) where: Base-Base interactions energy: -491.132 where: short stacking energy: -217.557 Base-Backbone interact. energy: -0.272 local terms energy: -239.590612 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -690.166122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.166122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.166122 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -193.294 Base-Backbone interact. energy: -1.275 local terms energy: -242.886454 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -586.010413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010413 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -176.321 Base-Backbone interact. energy: 0.230 local terms energy: -186.890179 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -420.696446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.696446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.696446 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -112.280 Base-Backbone interact. energy: 0.942 local terms energy: -162.484058 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -311.050443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.050443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.050443 (E_RNA) where: Base-Base interactions energy: -156.578 where: short stacking energy: -76.916 Base-Backbone interact. energy: -0.627 local terms energy: -153.844666 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -212.823954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.823954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.823954 (E_RNA) where: Base-Base interactions energy: -77.383 where: short stacking energy: -57.490 Base-Backbone interact. energy: -1.421 local terms energy: -134.019762 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: 5.058 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -924.623701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.623701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.623701 (E_RNA) where: Base-Base interactions energy: -638.628 where: short stacking energy: -275.952 Base-Backbone interact. energy: -0.877 local terms energy: -285.118383 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -86.522 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -892.519607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.519607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.519607 (E_RNA) where: Base-Base interactions energy: -599.465 where: short stacking energy: -262.379 Base-Backbone interact. energy: -1.373 local terms energy: -291.682421 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -799.482896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.482896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.482896 (E_RNA) where: Base-Base interactions energy: -561.577 where: short stacking energy: -225.792 Base-Backbone interact. energy: -0.400 local terms energy: -237.506219 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -68.460 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: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -812.285253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.285253 (E_RNA) where: Base-Base interactions energy: -556.250 where: short stacking energy: -236.335 Base-Backbone interact. energy: -0.678 local terms energy: -255.357614 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -81.193 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -764.727182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.727182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.727182 (E_RNA) where: Base-Base interactions energy: -526.212 where: short stacking energy: -223.705 Base-Backbone interact. energy: -0.895 local terms energy: -237.620333 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -663.352228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.352228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.352228 (E_RNA) where: Base-Base interactions energy: -444.370 where: short stacking energy: -189.308 Base-Backbone interact. energy: 1.365 local terms energy: -220.347682 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -581.838829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838829 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -174.570 Base-Backbone interact. energy: 2.130 local terms energy: -211.396740 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -439.606328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.606328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.606328 (E_RNA) where: Base-Base interactions energy: -244.690 where: short stacking energy: -128.922 Base-Backbone interact. energy: -1.081 local terms energy: -193.835494 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -292.735273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.735273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.735273 (E_RNA) where: Base-Base interactions energy: -148.222 where: short stacking energy: -100.175 Base-Backbone interact. energy: 1.066 local terms energy: -145.579408 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -232.907812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.907812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.907812 (E_RNA) where: Base-Base interactions energy: -87.064 where: short stacking energy: -58.892 Base-Backbone interact. energy: 0.621 local terms energy: -146.464532 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: 1.555 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -935.763296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.763296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.763296 (E_RNA) where: Base-Base interactions energy: -651.396 where: short stacking energy: -273.734 Base-Backbone interact. energy: -1.272 local terms energy: -283.095654 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -81.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -867.462276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.462276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.462276 (E_RNA) where: Base-Base interactions energy: -608.962 where: short stacking energy: -271.189 Base-Backbone interact. energy: -0.522 local terms energy: -257.977487 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -75.597 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -834.673662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.673662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.673662 (E_RNA) where: Base-Base interactions energy: -568.427 where: short stacking energy: -253.051 Base-Backbone interact. energy: -0.558 local terms energy: -265.688920 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -72.679 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -794.116634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.116634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.116634 (E_RNA) where: Base-Base interactions energy: -535.364 where: short stacking energy: -231.737 Base-Backbone interact. energy: -0.529 local terms energy: -258.223629 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -739.307885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.307885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.307885 (E_RNA) where: Base-Base interactions energy: -492.529 where: short stacking energy: -209.105 Base-Backbone interact. energy: 0.612 local terms energy: -247.390076 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -62.170 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -668.208564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.208564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.208564 (E_RNA) where: Base-Base interactions energy: -456.139 where: short stacking energy: -205.871 Base-Backbone interact. energy: 1.211 local terms energy: -213.281231 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -606.675557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.675557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675557 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.566 local terms energy: -197.986846 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -400.678719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.678719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.678719 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -117.016 Base-Backbone interact. energy: 0.040 local terms energy: -157.029865 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -317.268444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.268444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.268444 (E_RNA) where: Base-Base interactions energy: -144.233 where: short stacking energy: -95.012 Base-Backbone interact. energy: -0.249 local terms energy: -172.787267 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -11.699 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -207.021795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.021795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.021795 (E_RNA) where: Base-Base interactions energy: -84.692 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.275 local terms energy: -122.055044 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: 15.698 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -917.403317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.403317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.403317 (E_RNA) where: Base-Base interactions energy: -635.997 where: short stacking energy: -276.455 Base-Backbone interact. energy: 0.440 local terms energy: -281.846804 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -81.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -869.057613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.057613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.057613 (E_RNA) where: Base-Base interactions energy: -609.013 where: short stacking energy: -255.342 Base-Backbone interact. energy: -0.041 local terms energy: -260.003479 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -70.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -833.088750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.088750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.088750 (E_RNA) where: Base-Base interactions energy: -589.829 where: short stacking energy: -269.316 Base-Backbone interact. energy: 1.161 local terms energy: -244.420571 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -794.435136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.435136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.435136 (E_RNA) where: Base-Base interactions energy: -545.814 where: short stacking energy: -246.405 Base-Backbone interact. energy: -0.214 local terms energy: -248.406426 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -734.954195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.954195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.954195 (E_RNA) where: Base-Base interactions energy: -503.525 where: short stacking energy: -207.929 Base-Backbone interact. energy: 0.545 local terms energy: -231.973571 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -57.487 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -674.007887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.007887 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -201.297 Base-Backbone interact. energy: 1.260 local terms energy: -243.523743 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -60.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -604.171491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.171491 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -189.464 Base-Backbone interact. energy: 3.149 local terms energy: -213.330636 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -410.901394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.901394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.901394 (E_RNA) where: Base-Base interactions energy: -231.601 where: short stacking energy: -133.241 Base-Backbone interact. energy: 0.668 local terms energy: -179.968294 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -278.180878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.180878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.180878 (E_RNA) where: Base-Base interactions energy: -145.548 where: short stacking energy: -79.587 Base-Backbone interact. energy: -0.562 local terms energy: -132.070534 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -6.812 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: 357 Temperature: 1.350000 Total energy: -254.387363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.387363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.387363 (E_RNA) where: Base-Base interactions energy: -108.749 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.575 local terms energy: -145.063598 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -926.688407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.688407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.688407 (E_RNA) where: Base-Base interactions energy: -647.188 where: short stacking energy: -271.716 Base-Backbone interact. energy: -0.835 local terms energy: -278.665506 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -83.175 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -898.578615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.578615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.578615 (E_RNA) where: Base-Base interactions energy: -622.190 where: short stacking energy: -276.043 Base-Backbone interact. energy: 3.978 local terms energy: -280.366125 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -80.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -834.099264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.099264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.099264 (E_RNA) where: Base-Base interactions energy: -574.582 where: short stacking energy: -252.435 Base-Backbone interact. energy: 0.462 local terms energy: -259.979406 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -781.672626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.672626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.672626 (E_RNA) where: Base-Base interactions energy: -525.793 where: short stacking energy: -235.914 Base-Backbone interact. energy: 0.575 local terms energy: -256.454599 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -70.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -741.802427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.802427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.802427 (E_RNA) where: Base-Base interactions energy: -496.391 where: short stacking energy: -230.050 Base-Backbone interact. energy: -0.255 local terms energy: -245.155761 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -72.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -658.361190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.361190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.361190 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -200.357 Base-Backbone interact. energy: -0.798 local terms energy: -229.166997 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -583.866352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866352 (E_RNA) where: Base-Base interactions energy: -378.756 where: short stacking energy: -182.613 Base-Backbone interact. energy: -1.365 local terms energy: -203.744821 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -43.197 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -428.354281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.354281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.354281 (E_RNA) where: Base-Base interactions energy: -263.442 where: short stacking energy: -125.059 Base-Backbone interact. energy: 4.747 local terms energy: -169.658564 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -260.283153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.283153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.283153 (E_RNA) where: Base-Base interactions energy: -118.922 where: short stacking energy: -87.827 Base-Backbone interact. energy: 0.731 local terms energy: -142.091663 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -36.032 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -235.351349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.351349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.351349 (E_RNA) where: Base-Base interactions energy: -89.692 where: short stacking energy: -69.571 Base-Backbone interact. energy: 5.107 local terms energy: -150.766346 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -27.239 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -933.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.413009 (E_RNA) where: Base-Base interactions energy: -651.726 where: short stacking energy: -280.751 Base-Backbone interact. energy: -1.500 local terms energy: -280.187046 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -889.777373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.777373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.777373 (E_RNA) where: Base-Base interactions energy: -612.068 where: short stacking energy: -267.287 Base-Backbone interact. energy: -2.446 local terms energy: -275.263202 where: bonds (distance) C4'-P energy: -51.758 bonds (distance) P-C4' energy: -52.288 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -830.829488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.829488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.829488 (E_RNA) where: Base-Base interactions energy: -560.858 where: short stacking energy: -253.960 Base-Backbone interact. energy: -0.525 local terms energy: -269.446987 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -78.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -782.690878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.690878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.690878 (E_RNA) where: Base-Base interactions energy: -536.322 where: short stacking energy: -235.079 Base-Backbone interact. energy: -1.071 local terms energy: -245.297336 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -61.205 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -717.388986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.388986 (E_RNA) where: Base-Base interactions energy: -490.264 where: short stacking energy: -208.507 Base-Backbone interact. energy: -1.491 local terms energy: -225.634280 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -642.734998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.734998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.734998 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -185.481 Base-Backbone interact. energy: -0.625 local terms energy: -199.727750 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -54.612 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: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -587.158749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158749 (E_RNA) where: Base-Base interactions energy: -385.787 where: short stacking energy: -184.676 Base-Backbone interact. energy: 0.639 local terms energy: -202.011255 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -441.232731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.232731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.232731 (E_RNA) where: Base-Base interactions energy: -292.592 where: short stacking energy: -105.775 Base-Backbone interact. energy: -1.336 local terms energy: -147.304545 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -243.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.723290 (E_RNA) where: Base-Base interactions energy: -94.083 where: short stacking energy: -76.646 Base-Backbone interact. energy: 0.131 local terms energy: -149.771284 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -8.377 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -230.870949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.870949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.870949 (E_RNA) where: Base-Base interactions energy: -78.766 where: short stacking energy: -73.486 Base-Backbone interact. energy: 1.229 local terms energy: -153.333564 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -933.190778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.190778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.190778 (E_RNA) where: Base-Base interactions energy: -655.806 where: short stacking energy: -270.334 Base-Backbone interact. energy: -2.987 local terms energy: -274.397322 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -79.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -878.948722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.948722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.948722 (E_RNA) where: Base-Base interactions energy: -610.278 where: short stacking energy: -261.770 Base-Backbone interact. energy: -0.768 local terms energy: -267.902199 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -75.582 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: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -837.161810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.161810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.161810 (E_RNA) where: Base-Base interactions energy: -567.278 where: short stacking energy: -249.664 Base-Backbone interact. energy: -0.644 local terms energy: -269.239958 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -73.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -737.105825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.105825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.105825 (E_RNA) where: Base-Base interactions energy: -487.148 where: short stacking energy: -217.550 Base-Backbone interact. energy: -0.351 local terms energy: -249.606863 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -64.737 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -720.740373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.740373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.740373 (E_RNA) where: Base-Base interactions energy: -491.324 where: short stacking energy: -201.609 Base-Backbone interact. energy: 3.692 local terms energy: -233.108624 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -30.819 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -636.017858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.017858 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -183.620 Base-Backbone interact. energy: 0.700 local terms energy: -223.541316 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -581.682598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.682598 (E_RNA) where: Base-Base interactions energy: -373.210 where: short stacking energy: -174.073 Base-Backbone interact. energy: -0.912 local terms energy: -207.560637 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -401.224156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.224156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.224156 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.062 local terms energy: -163.233888 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -6.475 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -238.272709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.272709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.272709 (E_RNA) where: Base-Base interactions energy: -82.717 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.698 local terms energy: -154.857879 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -224.382217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.382217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.382217 (E_RNA) where: Base-Base interactions energy: -96.645 where: short stacking energy: -76.582 Base-Backbone interact. energy: 0.378 local terms energy: -128.115120 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.438 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -918.782180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.782180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.782180 (E_RNA) where: Base-Base interactions energy: -637.492 where: short stacking energy: -272.578 Base-Backbone interact. energy: -0.971 local terms energy: -280.319607 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -80.248 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: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -892.147892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.147892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.147892 (E_RNA) where: Base-Base interactions energy: -620.088 where: short stacking energy: -266.416 Base-Backbone interact. energy: -0.371 local terms energy: -271.688928 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -71.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -843.373488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.373488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.373488 (E_RNA) where: Base-Base interactions energy: -569.750 where: short stacking energy: -261.175 Base-Backbone interact. energy: -0.826 local terms energy: -272.798110 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -81.171 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -760.427888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.427888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.427888 (E_RNA) where: Base-Base interactions energy: -525.285 where: short stacking energy: -234.987 Base-Backbone interact. energy: 2.044 local terms energy: -237.186909 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -713.253555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.253555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.253555 (E_RNA) where: Base-Base interactions energy: -470.000 where: short stacking energy: -211.712 Base-Backbone interact. energy: -0.247 local terms energy: -243.007111 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -51.396 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: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -622.867268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.867268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.867268 (E_RNA) where: Base-Base interactions energy: -392.846 where: short stacking energy: -183.512 Base-Backbone interact. energy: -0.734 local terms energy: -229.287031 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -49.496 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: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -584.572047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.572047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572047 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.739 local terms energy: -198.166932 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -37.628 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -415.629160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.629160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.629160 (E_RNA) where: Base-Base interactions energy: -247.889 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.911 local terms energy: -166.829256 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -16.766 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -252.085421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.085421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.085421 (E_RNA) where: Base-Base interactions energy: -83.091 where: short stacking energy: -73.896 Base-Backbone interact. energy: 1.697 local terms energy: -170.691809 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -28.489 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -216.672464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.672464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.672464 (E_RNA) where: Base-Base interactions energy: -70.740 where: short stacking energy: -68.015 Base-Backbone interact. energy: 0.144 local terms energy: -146.076465 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -0.159 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -913.802628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.802628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.802628 (E_RNA) where: Base-Base interactions energy: -633.652 where: short stacking energy: -268.583 Base-Backbone interact. energy: -1.406 local terms energy: -278.744836 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -80.471 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -884.643347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.643347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.643347 (E_RNA) where: Base-Base interactions energy: -622.148 where: short stacking energy: -264.880 Base-Backbone interact. energy: -2.267 local terms energy: -260.228218 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -79.920 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: 362 Temperature: 1.000000 Total energy: -835.309811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.309811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.309811 (E_RNA) where: Base-Base interactions energy: -566.269 where: short stacking energy: -259.780 Base-Backbone interact. energy: -1.057 local terms energy: -267.984340 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -77.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -783.472376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.472376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.472376 (E_RNA) where: Base-Base interactions energy: -516.953 where: short stacking energy: -245.152 Base-Backbone interact. energy: 1.037 local terms energy: -267.555771 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -74.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -719.897315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.897315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.897315 (E_RNA) where: Base-Base interactions energy: -485.056 where: short stacking energy: -212.993 Base-Backbone interact. energy: -1.707 local terms energy: -233.133876 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -624.136367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.136367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.136367 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -182.307 Base-Backbone interact. energy: 1.032 local terms energy: -218.014773 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -594.947748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947748 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.997 local terms energy: -215.748429 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -425.914167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.914167 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -125.007 Base-Backbone interact. energy: 0.263 local terms energy: -183.287283 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -241.730010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.730010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.730010 (E_RNA) where: Base-Base interactions energy: -94.819 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.311 local terms energy: -146.600282 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -6.589 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -243.367741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.367741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.367741 (E_RNA) where: Base-Base interactions energy: -99.187 where: short stacking energy: -77.030 Base-Backbone interact. energy: 3.434 local terms energy: -147.614178 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -5.307 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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -915.836665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.836665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.836665 (E_RNA) where: Base-Base interactions energy: -645.275 where: short stacking energy: -261.648 Base-Backbone interact. energy: 0.060 local terms energy: -270.621206 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -85.764 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -876.686830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.686830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.686830 (E_RNA) where: Base-Base interactions energy: -602.740 where: short stacking energy: -261.213 Base-Backbone interact. energy: -1.034 local terms energy: -272.913306 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -79.593 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -829.843773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.843773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.843773 (E_RNA) where: Base-Base interactions energy: -566.367 where: short stacking energy: -245.546 Base-Backbone interact. energy: 0.539 local terms energy: -264.015504 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -784.534779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.534779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.534779 (E_RNA) where: Base-Base interactions energy: -532.172 where: short stacking energy: -246.665 Base-Backbone interact. energy: -1.375 local terms energy: -250.988447 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -76.836 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: 363 Temperature: 1.100000 Total energy: -729.547574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.547574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.547574 (E_RNA) where: Base-Base interactions energy: -510.287 where: short stacking energy: -221.282 Base-Backbone interact. energy: -0.788 local terms energy: -218.472547 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -642.279542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.279542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.279542 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -183.157 Base-Backbone interact. energy: -1.503 local terms energy: -228.933506 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -618.977391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.977391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.977391 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -184.934 Base-Backbone interact. energy: -1.363 local terms energy: -191.085609 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -44.001 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -468.827146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.827146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827146 (E_RNA) where: Base-Base interactions energy: -292.418 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.628 local terms energy: -175.781267 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -249.936427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.936427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.936427 (E_RNA) where: Base-Base interactions energy: -96.659 where: short stacking energy: -83.805 Base-Backbone interact. energy: -0.388 local terms energy: -152.889064 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -220.215735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.215735 (E_RNA) where: Base-Base interactions energy: -98.159 where: short stacking energy: -66.900 Base-Backbone interact. energy: -2.806 local terms energy: -119.251378 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: 11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -910.601176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.601176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.601176 (E_RNA) where: Base-Base interactions energy: -631.534 where: short stacking energy: -271.143 Base-Backbone interact. energy: -0.554 local terms energy: -278.513743 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -74.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -927.577451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.577451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.577451 (E_RNA) where: Base-Base interactions energy: -643.277 where: short stacking energy: -274.027 Base-Backbone interact. energy: -2.049 local terms energy: -282.251391 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -824.073947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.073947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.073947 (E_RNA) where: Base-Base interactions energy: -553.670 where: short stacking energy: -257.248 Base-Backbone interact. energy: -0.553 local terms energy: -269.850995 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -763.296127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.296127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.296127 (E_RNA) where: Base-Base interactions energy: -509.687 where: short stacking energy: -221.501 Base-Backbone interact. energy: -0.719 local terms energy: -252.890550 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -725.211108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.211108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.211108 (E_RNA) where: Base-Base interactions energy: -484.487 where: short stacking energy: -220.070 Base-Backbone interact. energy: 0.180 local terms energy: -240.903888 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -66.332 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -710.183979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.183979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.183979 (E_RNA) where: Base-Base interactions energy: -467.310 where: short stacking energy: -213.832 Base-Backbone interact. energy: -0.537 local terms energy: -242.336302 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -60.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -621.548620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.548620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.548620 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -189.357 Base-Backbone interact. energy: -0.331 local terms energy: -212.095005 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -418.050829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.050829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.050829 (E_RNA) where: Base-Base interactions energy: -231.201 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.580 local terms energy: -186.270318 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -25.519 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -228.100955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.100955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.100955 (E_RNA) where: Base-Base interactions energy: -81.389 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.790 local terms energy: -145.921987 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: 9.404 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -227.799476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.799476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.799476 (E_RNA) where: Base-Base interactions energy: -102.672 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.438 local terms energy: -124.689799 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: 9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -933.465610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.465610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.465610 (E_RNA) where: Base-Base interactions energy: -643.642 where: short stacking energy: -280.450 Base-Backbone interact. energy: -1.231 local terms energy: -288.593237 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -78.282 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -916.838513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.838513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.838513 (E_RNA) where: Base-Base interactions energy: -634.109 where: short stacking energy: -278.692 Base-Backbone interact. energy: -0.748 local terms energy: -281.981021 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -43.443 tors. eta vs tors. theta energy: -82.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -827.667653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.667653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.667653 (E_RNA) where: Base-Base interactions energy: -561.033 where: short stacking energy: -268.638 Base-Backbone interact. energy: -0.108 local terms energy: -266.526559 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -78.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -743.582171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.582171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.582171 (E_RNA) where: Base-Base interactions energy: -494.228 where: short stacking energy: -218.773 Base-Backbone interact. energy: -0.005 local terms energy: -249.349087 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -65.673 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -752.231254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.231254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.231254 (E_RNA) where: Base-Base interactions energy: -503.851 where: short stacking energy: -216.542 Base-Backbone interact. energy: -0.835 local terms energy: -247.545280 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -67.507 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -733.616332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.616332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.616332 (E_RNA) where: Base-Base interactions energy: -488.995 where: short stacking energy: -215.067 Base-Backbone interact. energy: -0.284 local terms energy: -244.338064 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -601.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372158 (E_RNA) where: Base-Base interactions energy: -398.613 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.364 local terms energy: -202.395195 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -49.034 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -475.140770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.140770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.140770 (E_RNA) where: Base-Base interactions energy: -287.252 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.863 local terms energy: -187.025678 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -28.475 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -227.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.694095 (E_RNA) where: Base-Base interactions energy: -73.463 where: short stacking energy: -72.022 Base-Backbone interact. energy: 0.462 local terms energy: -154.693330 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -219.196907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.196907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.196907 (E_RNA) where: Base-Base interactions energy: -81.237 where: short stacking energy: -49.954 Base-Backbone interact. energy: -2.008 local terms energy: -135.951632 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: 11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -938.249612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.249612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.249612 (E_RNA) where: Base-Base interactions energy: -659.107 where: short stacking energy: -275.191 Base-Backbone interact. energy: 0.715 local terms energy: -279.857584 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -81.584 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -890.830437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.830437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.830437 (E_RNA) where: Base-Base interactions energy: -609.303 where: short stacking energy: -251.826 Base-Backbone interact. energy: 0.400 local terms energy: -281.927749 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -75.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -819.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.297618 (E_RNA) where: Base-Base interactions energy: -561.350 where: short stacking energy: -248.596 Base-Backbone interact. energy: -0.835 local terms energy: -257.112375 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -77.668 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: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -752.650449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.650449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.650449 (E_RNA) where: Base-Base interactions energy: -501.354 where: short stacking energy: -219.209 Base-Backbone interact. energy: -0.416 local terms energy: -250.880460 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -718.510458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.510458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.510458 (E_RNA) where: Base-Base interactions energy: -477.692 where: short stacking energy: -211.939 Base-Backbone interact. energy: -0.992 local terms energy: -239.826263 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -53.978 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -736.059537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.059537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.059537 (E_RNA) where: Base-Base interactions energy: -488.795 where: short stacking energy: -229.703 Base-Backbone interact. energy: -0.210 local terms energy: -247.054821 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -70.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -561.713253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713253 (E_RNA) where: Base-Base interactions energy: -349.907 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.690 local terms energy: -211.116185 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -465.078315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.078315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.078315 (E_RNA) where: Base-Base interactions energy: -295.831 where: short stacking energy: -132.134 Base-Backbone interact. energy: -2.129 local terms energy: -167.117980 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -214.929387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.929387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.929387 (E_RNA) where: Base-Base interactions energy: -77.943 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.306 local terms energy: -136.680634 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: 6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -220.001010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.001010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.001010 (E_RNA) where: Base-Base interactions energy: -74.732 where: short stacking energy: -71.080 Base-Backbone interact. energy: -1.548 local terms energy: -143.721501 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -929.610491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.610491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.610491 (E_RNA) where: Base-Base interactions energy: -654.693 where: short stacking energy: -254.674 Base-Backbone interact. energy: -2.164 local terms energy: -272.753925 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -77.126 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -859.801128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.801128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.801128 (E_RNA) where: Base-Base interactions energy: -576.828 where: short stacking energy: -256.277 Base-Backbone interact. energy: -0.169 local terms energy: -282.804041 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -73.713 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: 367 Temperature: 1.000000 Total energy: -851.825348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.825348 (E_RNA) where: Base-Base interactions energy: -588.874 where: short stacking energy: -254.469 Base-Backbone interact. energy: 0.655 local terms energy: -263.605621 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -69.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -742.395920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.395920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.395920 (E_RNA) where: Base-Base interactions energy: -492.752 where: short stacking energy: -235.725 Base-Backbone interact. energy: 0.041 local terms energy: -249.685410 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -736.196570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.196570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.196570 (E_RNA) where: Base-Base interactions energy: -492.733 where: short stacking energy: -231.546 Base-Backbone interact. energy: 1.264 local terms energy: -244.728290 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -708.577693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.577693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.577693 (E_RNA) where: Base-Base interactions energy: -455.218 where: short stacking energy: -210.210 Base-Backbone interact. energy: -0.499 local terms energy: -252.861631 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -587.364311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364311 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.627 local terms energy: -214.699044 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -461.867853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.867853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.867853 (E_RNA) where: Base-Base interactions energy: -280.063 where: short stacking energy: -139.437 Base-Backbone interact. energy: -1.358 local terms energy: -180.447304 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -27.195 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -254.013179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.013179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.013179 (E_RNA) where: Base-Base interactions energy: -92.276 where: short stacking energy: -80.641 Base-Backbone interact. energy: 0.701 local terms energy: -162.438402 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -47.050 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -212.061191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.061191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061191 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -52.816 Base-Backbone interact. energy: -0.106 local terms energy: -150.022233 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -876.678231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.678231 (E_RNA) where: Base-Base interactions energy: -597.540 where: short stacking energy: -272.922 Base-Backbone interact. energy: -0.359 local terms energy: -278.779233 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -79.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -899.375641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.375641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.375641 (E_RNA) where: Base-Base interactions energy: -635.024 where: short stacking energy: -265.761 Base-Backbone interact. energy: -0.662 local terms energy: -263.689169 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -868.248340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.248340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.248340 (E_RNA) where: Base-Base interactions energy: -584.364 where: short stacking energy: -252.862 Base-Backbone interact. energy: 0.220 local terms energy: -284.103770 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -47.289 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -761.140748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.140748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.140748 (E_RNA) where: Base-Base interactions energy: -508.524 where: short stacking energy: -237.724 Base-Backbone interact. energy: -1.157 local terms energy: -251.458869 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -72.438 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: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -746.444270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.444270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.444270 (E_RNA) where: Base-Base interactions energy: -511.185 where: short stacking energy: -224.193 Base-Backbone interact. energy: -0.573 local terms energy: -234.686279 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -31.261 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: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -717.174129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.174129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.174129 (E_RNA) where: Base-Base interactions energy: -473.888 where: short stacking energy: -205.193 Base-Backbone interact. energy: -0.238 local terms energy: -243.047959 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -58.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -629.242662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.242662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.242662 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -190.554 Base-Backbone interact. energy: 0.922 local terms energy: -208.337864 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -61.639 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -434.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.366651 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -130.411 Base-Backbone interact. energy: -1.594 local terms energy: -164.378119 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -263.919452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.919452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.919452 (E_RNA) where: Base-Base interactions energy: -106.743 where: short stacking energy: -82.825 Base-Backbone interact. energy: -0.150 local terms energy: -157.026197 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -4.550 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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -216.960342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.960342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.960342 (E_RNA) where: Base-Base interactions energy: -73.702 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.287 local terms energy: -142.970538 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: 3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -871.214405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.214405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.214405 (E_RNA) where: Base-Base interactions energy: -593.084 where: short stacking energy: -269.646 Base-Backbone interact. energy: -0.130 local terms energy: -278.000442 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -81.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -914.996892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.996892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.996892 (E_RNA) where: Base-Base interactions energy: -640.641 where: short stacking energy: -256.172 Base-Backbone interact. energy: -1.078 local terms energy: -273.278250 where: bonds (distance) C4'-P energy: -44.994 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -43.131 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -878.441016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.441016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.441016 (E_RNA) where: Base-Base interactions energy: -621.007 where: short stacking energy: -268.436 Base-Backbone interact. energy: 0.011 local terms energy: -257.444645 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -81.797 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -762.655820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.655820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.655820 (E_RNA) where: Base-Base interactions energy: -507.100 where: short stacking energy: -230.060 Base-Backbone interact. energy: -0.121 local terms energy: -255.434605 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -71.855 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -719.933575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.933575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.933575 (E_RNA) where: Base-Base interactions energy: -482.703 where: short stacking energy: -205.372 Base-Backbone interact. energy: -1.532 local terms energy: -235.699104 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -63.564 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -721.729684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.729684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.729684 (E_RNA) where: Base-Base interactions energy: -475.429 where: short stacking energy: -218.289 Base-Backbone interact. energy: -0.526 local terms energy: -245.775464 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -661.289978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.289978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.289978 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -199.186 Base-Backbone interact. energy: -0.060 local terms energy: -223.307411 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -53.003 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -447.899740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.899740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.899740 (E_RNA) where: Base-Base interactions energy: -254.520 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.609 local terms energy: -192.770763 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -258.224505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.224505 (E_RNA) where: Base-Base interactions energy: -122.055 where: short stacking energy: -82.844 Base-Backbone interact. energy: 2.565 local terms energy: -138.734657 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -1.322 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: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -237.303014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.303014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.303014 (E_RNA) where: Base-Base interactions energy: -82.336 where: short stacking energy: -63.297 Base-Backbone interact. energy: -0.170 local terms energy: -154.797279 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: 3.144 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -947.637410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.637410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.637410 (E_RNA) where: Base-Base interactions energy: -668.792 where: short stacking energy: -286.413 Base-Backbone interact. energy: -1.150 local terms energy: -277.695772 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -57.373 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -83.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -867.037992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.037992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.037992 (E_RNA) where: Base-Base interactions energy: -597.239 where: short stacking energy: -267.617 Base-Backbone interact. energy: -0.752 local terms energy: -269.047751 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -81.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -899.677046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.677046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.677046 (E_RNA) where: Base-Base interactions energy: -635.577 where: short stacking energy: -275.198 Base-Backbone interact. energy: -0.362 local terms energy: -263.738043 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -56.426 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -85.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -756.893185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.893185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.893185 (E_RNA) where: Base-Base interactions energy: -508.424 where: short stacking energy: -226.011 Base-Backbone interact. energy: -1.107 local terms energy: -247.362156 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -724.517888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.517888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.517888 (E_RNA) where: Base-Base interactions energy: -477.548 where: short stacking energy: -216.414 Base-Backbone interact. energy: 0.473 local terms energy: -247.443468 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -29.138 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -727.987222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.987222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.987222 (E_RNA) where: Base-Base interactions energy: -491.957 where: short stacking energy: -212.771 Base-Backbone interact. energy: 0.103 local terms energy: -236.133987 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -65.346 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -640.266882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.266882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.266882 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -187.820 Base-Backbone interact. energy: -0.400 local terms energy: -227.268911 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -494.880706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.880706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.880706 (E_RNA) where: Base-Base interactions energy: -294.251 where: short stacking energy: -146.524 Base-Backbone interact. energy: 0.834 local terms energy: -201.464056 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -239.303316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.303316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.303316 (E_RNA) where: Base-Base interactions energy: -91.641 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.073 local terms energy: -147.589010 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -244.806653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.806653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.806653 (E_RNA) where: Base-Base interactions energy: -88.572 where: short stacking energy: -79.272 Base-Backbone interact. energy: -0.324 local terms energy: -155.909774 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -937.333516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.333516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.333516 (E_RNA) where: Base-Base interactions energy: -653.462 where: short stacking energy: -280.646 Base-Backbone interact. energy: 0.212 local terms energy: -284.083850 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -84.837 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -886.943213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.943213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.943213 (E_RNA) where: Base-Base interactions energy: -608.874 where: short stacking energy: -277.996 Base-Backbone interact. energy: -1.661 local terms energy: -276.407474 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -852.048533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.048533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.048533 (E_RNA) where: Base-Base interactions energy: -584.638 where: short stacking energy: -262.650 Base-Backbone interact. energy: -0.853 local terms energy: -266.557853 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -58.956 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -79.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -739.461082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.461082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.461082 (E_RNA) where: Base-Base interactions energy: -490.600 where: short stacking energy: -214.570 Base-Backbone interact. energy: -0.440 local terms energy: -248.421663 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -66.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -720.569002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.569002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.569002 (E_RNA) where: Base-Base interactions energy: -485.745 where: short stacking energy: -220.517 Base-Backbone interact. energy: -1.113 local terms energy: -233.710694 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -45.094 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -59.134 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -705.322078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.322078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.322078 (E_RNA) where: Base-Base interactions energy: -476.919 where: short stacking energy: -216.940 Base-Backbone interact. energy: -2.709 local terms energy: -225.695049 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -649.212269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.212269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.212269 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -195.689 Base-Backbone interact. energy: 0.205 local terms energy: -207.014762 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -460.365889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.365889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.365889 (E_RNA) where: Base-Base interactions energy: -278.530 where: short stacking energy: -131.732 Base-Backbone interact. energy: -1.621 local terms energy: -180.214873 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -23.068 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -232.173138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.173138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.173138 (E_RNA) where: Base-Base interactions energy: -86.022 where: short stacking energy: -62.439 Base-Backbone interact. energy: -0.881 local terms energy: -145.269760 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -214.342892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.342892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.342892 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -58.792 Base-Backbone interact. energy: 0.540 local terms energy: -142.799489 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: 4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -910.664414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.664414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.664414 (E_RNA) where: Base-Base interactions energy: -635.446 where: short stacking energy: -273.208 Base-Backbone interact. energy: -1.619 local terms energy: -273.599244 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -43.154 tors. eta vs tors. theta energy: -78.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -915.903589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.903589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.903589 (E_RNA) where: Base-Base interactions energy: -633.437 where: short stacking energy: -271.056 Base-Backbone interact. energy: -0.368 local terms energy: -282.099058 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -836.285107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.285107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.285107 (E_RNA) where: Base-Base interactions energy: -576.465 where: short stacking energy: -257.239 Base-Backbone interact. energy: 0.702 local terms energy: -260.522339 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -83.161 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -773.000919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.000919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.000919 (E_RNA) where: Base-Base interactions energy: -516.129 where: short stacking energy: -238.862 Base-Backbone interact. energy: 1.249 local terms energy: -258.120801 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -76.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -713.090138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.090138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.090138 (E_RNA) where: Base-Base interactions energy: -475.291 where: short stacking energy: -209.480 Base-Backbone interact. energy: -1.532 local terms energy: -236.267652 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -58.589 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -683.344523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.344523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.344523 (E_RNA) where: Base-Base interactions energy: -460.157 where: short stacking energy: -188.874 Base-Backbone interact. energy: -2.159 local terms energy: -221.028539 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -53.864 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: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -641.807382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.807382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.807382 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -188.640 Base-Backbone interact. energy: 0.383 local terms energy: -225.225705 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -472.551253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.551253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.551253 (E_RNA) where: Base-Base interactions energy: -287.760 where: short stacking energy: -137.449 Base-Backbone interact. energy: 2.323 local terms energy: -187.114572 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -24.691 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: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -227.606822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.606822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.606822 (E_RNA) where: Base-Base interactions energy: -71.479 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.897 local terms energy: -155.230842 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -9.514 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: 372 Temperature: 1.350000 Total energy: -244.843219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.843219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.843219 (E_RNA) where: Base-Base interactions energy: -107.469 where: short stacking energy: -62.487 Base-Backbone interact. energy: 1.623 local terms energy: -138.997130 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -21.499 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -923.895540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.895540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.895540 (E_RNA) where: Base-Base interactions energy: -646.114 where: short stacking energy: -285.858 Base-Backbone interact. energy: -0.851 local terms energy: -276.930306 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -918.093299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.093299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.093299 (E_RNA) where: Base-Base interactions energy: -645.051 where: short stacking energy: -284.692 Base-Backbone interact. energy: 0.191 local terms energy: -273.233996 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -84.003 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -841.695171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.695171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.695171 (E_RNA) where: Base-Base interactions energy: -581.176 where: short stacking energy: -262.712 Base-Backbone interact. energy: -1.345 local terms energy: -259.174136 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -81.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -760.159988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.159988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.159988 (E_RNA) where: Base-Base interactions energy: -511.808 where: short stacking energy: -233.186 Base-Backbone interact. energy: -1.498 local terms energy: -246.854592 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -79.040 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -705.335137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.335137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.335137 (E_RNA) where: Base-Base interactions energy: -479.226 where: short stacking energy: -215.552 Base-Backbone interact. energy: -0.107 local terms energy: -226.002111 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -695.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.243143 (E_RNA) where: Base-Base interactions energy: -463.427 where: short stacking energy: -200.539 Base-Backbone interact. energy: -0.967 local terms energy: -230.848729 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -608.411782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411782 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -156.514 Base-Backbone interact. energy: -1.070 local terms energy: -204.134896 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -439.208147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.208147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.208147 (E_RNA) where: Base-Base interactions energy: -271.581 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.889 local terms energy: -166.737967 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -227.524103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.524103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524103 (E_RNA) where: Base-Base interactions energy: -72.702 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.210 local terms energy: -154.612370 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: 2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -268.995166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.995166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.995166 (E_RNA) where: Base-Base interactions energy: -135.358 where: short stacking energy: -91.957 Base-Backbone interact. energy: 0.518 local terms energy: -134.155414 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -928.894758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.894758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.894758 (E_RNA) where: Base-Base interactions energy: -638.537 where: short stacking energy: -274.708 Base-Backbone interact. energy: -0.727 local terms energy: -289.631622 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -904.173861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.173861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.173861 (E_RNA) where: Base-Base interactions energy: -644.809 where: short stacking energy: -272.413 Base-Backbone interact. energy: -0.794 local terms energy: -258.571276 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -59.516 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -843.735145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.735145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.735145 (E_RNA) where: Base-Base interactions energy: -571.894 where: short stacking energy: -257.617 Base-Backbone interact. energy: -0.047 local terms energy: -271.794809 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -86.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -778.767067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.767067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.767067 (E_RNA) where: Base-Base interactions energy: -525.304 where: short stacking energy: -239.226 Base-Backbone interact. energy: -0.136 local terms energy: -253.327026 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -73.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -731.387586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.387586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.387586 (E_RNA) where: Base-Base interactions energy: -507.644 where: short stacking energy: -220.137 Base-Backbone interact. energy: 1.384 local terms energy: -225.127442 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -55.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -677.544737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.544737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.544737 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -196.991 Base-Backbone interact. energy: 0.462 local terms energy: -230.767415 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -52.674 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: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -637.007354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.007354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.007354 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -180.661 Base-Backbone interact. energy: -1.677 local terms energy: -195.630097 where: bonds (distance) C4'-P energy: -36.580 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -439.513749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.513749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.513749 (E_RNA) where: Base-Base interactions energy: -251.899 where: short stacking energy: -122.684 Base-Backbone interact. energy: -2.081 local terms energy: -185.534342 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -18.878 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: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -230.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.171825 (E_RNA) where: Base-Base interactions energy: -88.364 where: short stacking energy: -83.769 Base-Backbone interact. energy: -0.793 local terms energy: -141.014802 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -199.232678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232678 (E_RNA) where: Base-Base interactions energy: -72.085 where: short stacking energy: -47.027 Base-Backbone interact. energy: -1.175 local terms energy: -125.972774 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: 15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -922.070559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.070559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.070559 (E_RNA) where: Base-Base interactions energy: -642.823 where: short stacking energy: -284.883 Base-Backbone interact. energy: -1.414 local terms energy: -277.833099 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -84.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -903.943674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.943674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.943674 (E_RNA) where: Base-Base interactions energy: -633.146 where: short stacking energy: -272.303 Base-Backbone interact. energy: -0.344 local terms energy: -270.453288 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -76.304 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: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -832.630365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.630365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.630365 (E_RNA) where: Base-Base interactions energy: -559.880 where: short stacking energy: -250.959 Base-Backbone interact. energy: -0.148 local terms energy: -272.603216 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -78.247 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: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -766.736714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.736714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.736714 (E_RNA) where: Base-Base interactions energy: -502.774 where: short stacking energy: -230.893 Base-Backbone interact. energy: 2.044 local terms energy: -266.007032 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -43.539 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -695.090433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.090433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.090433 (E_RNA) where: Base-Base interactions energy: -468.063 where: short stacking energy: -189.653 Base-Backbone interact. energy: -0.677 local terms energy: -226.350945 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -33.062 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -695.760979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.760979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.760979 (E_RNA) where: Base-Base interactions energy: -481.813 where: short stacking energy: -212.333 Base-Backbone interact. energy: 4.974 local terms energy: -218.921789 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -600.764865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.764865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.764865 (E_RNA) where: Base-Base interactions energy: -385.085 where: short stacking energy: -190.500 Base-Backbone interact. energy: -0.045 local terms energy: -215.635211 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -416.168156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.168156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.168156 (E_RNA) where: Base-Base interactions energy: -252.936 where: short stacking energy: -114.615 Base-Backbone interact. energy: 2.463 local terms energy: -165.694591 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -247.171392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.171392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.171392 (E_RNA) where: Base-Base interactions energy: -93.893 where: short stacking energy: -76.734 Base-Backbone interact. energy: -1.766 local terms energy: -151.512506 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -4.623 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -234.487639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.487639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.487639 (E_RNA) where: Base-Base interactions energy: -76.533 where: short stacking energy: -69.050 Base-Backbone interact. energy: 1.964 local terms energy: -159.917997 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -932.252719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.252719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.252719 (E_RNA) where: Base-Base interactions energy: -637.408 where: short stacking energy: -270.167 Base-Backbone interact. energy: -0.784 local terms energy: -294.060309 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -46.698 tors. eta vs tors. theta energy: -77.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -915.636774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.636774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.636774 (E_RNA) where: Base-Base interactions energy: -643.374 where: short stacking energy: -276.946 Base-Backbone interact. energy: 1.088 local terms energy: -273.350036 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -83.681 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -758.402982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.402982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.402982 (E_RNA) where: Base-Base interactions energy: -509.601 where: short stacking energy: -222.330 Base-Backbone interact. energy: -4.388 local terms energy: -244.413628 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -807.006182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.006182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.006182 (E_RNA) where: Base-Base interactions energy: -549.646 where: short stacking energy: -246.203 Base-Backbone interact. energy: -0.286 local terms energy: -257.074067 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -740.873670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.873670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.873670 (E_RNA) where: Base-Base interactions energy: -518.241 where: short stacking energy: -233.745 Base-Backbone interact. energy: -1.336 local terms energy: -221.296493 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -729.731778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.731778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.731778 (E_RNA) where: Base-Base interactions energy: -482.752 where: short stacking energy: -210.569 Base-Backbone interact. energy: -1.677 local terms energy: -245.303044 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -36.248 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -544.242118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242118 (E_RNA) where: Base-Base interactions energy: -342.837 where: short stacking energy: -148.395 Base-Backbone interact. energy: -1.416 local terms energy: -199.988579 where: bonds (distance) C4'-P energy: -42.412 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -37.807 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -423.353021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.353021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.353021 (E_RNA) where: Base-Base interactions energy: -251.324 where: short stacking energy: -117.893 Base-Backbone interact. energy: 0.682 local terms energy: -172.710429 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -38.862 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -19.668 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -226.366339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.366339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.366339 (E_RNA) where: Base-Base interactions energy: -87.242 where: short stacking energy: -58.798 Base-Backbone interact. energy: 0.400 local terms energy: -139.524218 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: 5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -219.737619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.737619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.737619 (E_RNA) where: Base-Base interactions energy: -69.536 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.753 local terms energy: -149.448841 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -921.087465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.087465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.087465 (E_RNA) where: Base-Base interactions energy: -644.506 where: short stacking energy: -279.805 Base-Backbone interact. energy: -0.817 local terms energy: -275.765008 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -81.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -915.822738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.822738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.822738 (E_RNA) where: Base-Base interactions energy: -634.882 where: short stacking energy: -272.465 Base-Backbone interact. energy: -1.221 local terms energy: -279.719554 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -794.296522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.296522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.296522 (E_RNA) where: Base-Base interactions energy: -519.399 where: short stacking energy: -251.625 Base-Backbone interact. energy: -0.639 local terms energy: -274.258384 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -61.507 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -73.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -791.173321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.173321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.173321 (E_RNA) where: Base-Base interactions energy: -540.222 where: short stacking energy: -248.892 Base-Backbone interact. energy: 0.160 local terms energy: -251.112224 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -60.006 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -66.718 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -751.006938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.006938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.006938 (E_RNA) where: Base-Base interactions energy: -514.465 where: short stacking energy: -225.812 Base-Backbone interact. energy: -0.181 local terms energy: -236.361155 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -662.324690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.324690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.324690 (E_RNA) where: Base-Base interactions energy: -464.786 where: short stacking energy: -200.661 Base-Backbone interact. energy: -0.978 local terms energy: -196.561056 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -570.508728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508728 (E_RNA) where: Base-Base interactions energy: -367.212 where: short stacking energy: -161.496 Base-Backbone interact. energy: 0.325 local terms energy: -203.621988 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -462.194044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.194044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194044 (E_RNA) where: Base-Base interactions energy: -278.925 where: short stacking energy: -152.855 Base-Backbone interact. energy: 0.534 local terms energy: -183.803698 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -18.912 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -249.901254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.901254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.901254 (E_RNA) where: Base-Base interactions energy: -107.756 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.985 local terms energy: -141.160550 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -220.116846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.116846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.116846 (E_RNA) where: Base-Base interactions energy: -79.819 where: short stacking energy: -66.462 Base-Backbone interact. energy: -2.254 local terms energy: -138.043185 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: 12.412 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -934.641445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.641445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.641445 (E_RNA) where: Base-Base interactions energy: -661.277 where: short stacking energy: -277.471 Base-Backbone interact. energy: -1.357 local terms energy: -272.007521 where: bonds (distance) C4'-P energy: -53.294 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -82.329 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -905.170013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.170013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.170013 (E_RNA) where: Base-Base interactions energy: -625.460 where: short stacking energy: -268.907 Base-Backbone interact. energy: -1.083 local terms energy: -278.627681 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -82.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -824.598575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.598575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.598575 (E_RNA) where: Base-Base interactions energy: -557.869 where: short stacking energy: -249.159 Base-Backbone interact. energy: -0.878 local terms energy: -265.851520 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -76.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -781.463020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.463020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.463020 (E_RNA) where: Base-Base interactions energy: -530.711 where: short stacking energy: -234.131 Base-Backbone interact. energy: -1.953 local terms energy: -248.799361 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -73.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -701.933707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.933707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.933707 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -207.774 Base-Backbone interact. energy: 0.984 local terms energy: -255.512164 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -713.533616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.533616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.533616 (E_RNA) where: Base-Base interactions energy: -475.465 where: short stacking energy: -203.616 Base-Backbone interact. energy: 0.515 local terms energy: -238.584203 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -557.783656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783656 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -160.093 Base-Backbone interact. energy: -2.066 local terms energy: -184.211818 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -33.230 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: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -450.643286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.643286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.643286 (E_RNA) where: Base-Base interactions energy: -272.604 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.392 local terms energy: -177.647102 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -224.092511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.092511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.092511 (E_RNA) where: Base-Base interactions energy: -75.872 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.869 local terms energy: -147.352136 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -227.274755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.274755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.274755 (E_RNA) where: Base-Base interactions energy: -84.857 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.692 local terms energy: -141.724870 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: 2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -944.930588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.930588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.930588 (E_RNA) where: Base-Base interactions energy: -663.648 where: short stacking energy: -289.009 Base-Backbone interact. energy: 0.458 local terms energy: -281.740901 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -83.848 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -900.532917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.532917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.532917 (E_RNA) where: Base-Base interactions energy: -616.967 where: short stacking energy: -266.856 Base-Backbone interact. energy: -1.901 local terms energy: -281.664250 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -46.840 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -790.147788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.147788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.147788 (E_RNA) where: Base-Base interactions energy: -533.318 where: short stacking energy: -212.577 Base-Backbone interact. energy: -2.066 local terms energy: -254.764075 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -767.243049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.243049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.243049 (E_RNA) where: Base-Base interactions energy: -523.759 where: short stacking energy: -222.803 Base-Backbone interact. energy: -0.923 local terms energy: -242.560790 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -711.789118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.789118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.789118 (E_RNA) where: Base-Base interactions energy: -467.941 where: short stacking energy: -203.486 Base-Backbone interact. energy: -0.235 local terms energy: -243.613534 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -56.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -711.281962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.281962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.281962 (E_RNA) where: Base-Base interactions energy: -481.262 where: short stacking energy: -215.311 Base-Backbone interact. energy: -0.011 local terms energy: -230.009138 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -30.626 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -540.713517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.713517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.713517 (E_RNA) where: Base-Base interactions energy: -328.756 where: short stacking energy: -156.554 Base-Backbone interact. energy: -2.387 local terms energy: -209.570091 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -454.301537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.301537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.301537 (E_RNA) where: Base-Base interactions energy: -270.107 where: short stacking energy: -137.696 Base-Backbone interact. energy: 1.954 local terms energy: -186.149409 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -27.606 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -237.824932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.824932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.824932 (E_RNA) where: Base-Base interactions energy: -90.992 where: short stacking energy: -87.679 Base-Backbone interact. energy: 2.267 local terms energy: -149.100133 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -3.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -224.710925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.710925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.710925 (E_RNA) where: Base-Base interactions energy: -91.667 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.912 local terms energy: -132.131940 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -941.147861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.147861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.147861 (E_RNA) where: Base-Base interactions energy: -650.638 where: short stacking energy: -281.339 Base-Backbone interact. energy: -0.559 local terms energy: -289.950717 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -86.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -925.931843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.931843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.931843 (E_RNA) where: Base-Base interactions energy: -645.160 where: short stacking energy: -270.239 Base-Backbone interact. energy: 1.018 local terms energy: -281.790097 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -57.064 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -79.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -823.794687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.794687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.794687 (E_RNA) where: Base-Base interactions energy: -551.342 where: short stacking energy: -254.126 Base-Backbone interact. energy: -0.398 local terms energy: -272.054695 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -77.723 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -777.075540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.075540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.075540 (E_RNA) where: Base-Base interactions energy: -521.839 where: short stacking energy: -223.961 Base-Backbone interact. energy: -0.316 local terms energy: -254.920952 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -751.252174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.252174 (E_RNA) where: Base-Base interactions energy: -517.638 where: short stacking energy: -226.300 Base-Backbone interact. energy: -0.566 local terms energy: -233.048240 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -702.153059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.153059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.153059 (E_RNA) where: Base-Base interactions energy: -467.400 where: short stacking energy: -196.332 Base-Backbone interact. energy: -0.953 local terms energy: -233.799861 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -543.542232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.542232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.542232 (E_RNA) where: Base-Base interactions energy: -337.031 where: short stacking energy: -163.760 Base-Backbone interact. energy: -1.826 local terms energy: -204.685377 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -466.840846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.840846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.840846 (E_RNA) where: Base-Base interactions energy: -286.228 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.468 local terms energy: -180.145317 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -226.472515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.472515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.472515 (E_RNA) where: Base-Base interactions energy: -81.435 where: short stacking energy: -60.047 Base-Backbone interact. energy: 0.204 local terms energy: -145.241595 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: 4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -228.237666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.237666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.237666 (E_RNA) where: Base-Base interactions energy: -81.651 where: short stacking energy: -64.466 Base-Backbone interact. energy: 2.817 local terms energy: -149.404230 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -941.271006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.271006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.271006 (E_RNA) where: Base-Base interactions energy: -654.664 where: short stacking energy: -286.209 Base-Backbone interact. energy: -1.936 local terms energy: -284.670684 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -84.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -909.158786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.158786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.158786 (E_RNA) where: Base-Base interactions energy: -639.595 where: short stacking energy: -257.071 Base-Backbone interact. energy: -1.053 local terms energy: -268.510618 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -78.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -816.557878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.557878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.557878 (E_RNA) where: Base-Base interactions energy: -566.688 where: short stacking energy: -251.873 Base-Backbone interact. energy: 0.100 local terms energy: -249.969892 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -771.277684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.277684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.277684 (E_RNA) where: Base-Base interactions energy: -520.334 where: short stacking energy: -244.080 Base-Backbone interact. energy: -0.323 local terms energy: -250.620271 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -716.314652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.314652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.314652 (E_RNA) where: Base-Base interactions energy: -475.306 where: short stacking energy: -216.796 Base-Backbone interact. energy: -1.137 local terms energy: -239.871744 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -68.552 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -697.101398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.101398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.101398 (E_RNA) where: Base-Base interactions energy: -462.167 where: short stacking energy: -202.257 Base-Backbone interact. energy: -1.032 local terms energy: -233.902239 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -26.701 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: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -541.325753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.325753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.325753 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -147.725 Base-Backbone interact. energy: -1.065 local terms energy: -178.385515 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -35.588 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: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -479.344602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.344602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.344602 (E_RNA) where: Base-Base interactions energy: -296.356 where: short stacking energy: -128.663 Base-Backbone interact. energy: 0.214 local terms energy: -183.201966 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -269.477550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.477550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.477550 (E_RNA) where: Base-Base interactions energy: -120.633 where: short stacking energy: -77.071 Base-Backbone interact. energy: 3.112 local terms energy: -151.956508 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: 2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -228.587684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.587684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.587684 (E_RNA) where: Base-Base interactions energy: -98.663 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.510 local terms energy: -129.414589 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: 9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -938.867821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.867821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.867821 (E_RNA) where: Base-Base interactions energy: -661.746 where: short stacking energy: -276.010 Base-Backbone interact. energy: -0.834 local terms energy: -276.287676 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -58.356 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -84.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -893.214091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.214091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.214091 (E_RNA) where: Base-Base interactions energy: -620.786 where: short stacking energy: -244.335 Base-Backbone interact. energy: 0.180 local terms energy: -272.607186 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -72.575 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: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -807.489621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.489621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.489621 (E_RNA) where: Base-Base interactions energy: -556.171 where: short stacking energy: -252.413 Base-Backbone interact. energy: -1.133 local terms energy: -250.185498 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -73.373 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -757.024747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.024747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.024747 (E_RNA) where: Base-Base interactions energy: -513.733 where: short stacking energy: -234.525 Base-Backbone interact. energy: 2.703 local terms energy: -245.994382 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -64.845 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -742.669308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.669308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.669308 (E_RNA) where: Base-Base interactions energy: -488.158 where: short stacking energy: -226.448 Base-Backbone interact. energy: -0.406 local terms energy: -254.104559 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -63.194 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -693.390879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.390879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.390879 (E_RNA) where: Base-Base interactions energy: -472.678 where: short stacking energy: -191.105 Base-Backbone interact. energy: -0.765 local terms energy: -219.948220 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -54.386 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: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -605.084043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084043 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -196.183 Base-Backbone interact. energy: -0.452 local terms energy: -213.318047 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -454.922130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.922130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.922130 (E_RNA) where: Base-Base interactions energy: -269.706 where: short stacking energy: -142.064 Base-Backbone interact. energy: -1.249 local terms energy: -183.966763 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -31.511 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -281.105653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.105653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.105653 (E_RNA) where: Base-Base interactions energy: -140.791 where: short stacking energy: -84.749 Base-Backbone interact. energy: -2.534 local terms energy: -137.780008 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -231.288152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.288152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.288152 (E_RNA) where: Base-Base interactions energy: -66.620 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.714 local terms energy: -163.954130 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -919.930263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.930263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.930263 (E_RNA) where: Base-Base interactions energy: -637.842 where: short stacking energy: -263.741 Base-Backbone interact. energy: 0.941 local terms energy: -283.029105 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -86.264 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -883.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.995584 (E_RNA) where: Base-Base interactions energy: -613.808 where: short stacking energy: -254.065 Base-Backbone interact. energy: -0.636 local terms energy: -269.551548 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -76.506 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -793.543865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.543865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.543865 (E_RNA) where: Base-Base interactions energy: -546.728 where: short stacking energy: -228.529 Base-Backbone interact. energy: -0.685 local terms energy: -246.130037 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -786.184435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.184435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.184435 (E_RNA) where: Base-Base interactions energy: -529.442 where: short stacking energy: -253.150 Base-Backbone interact. energy: -0.454 local terms energy: -256.288041 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -80.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -708.015080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.015080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.015080 (E_RNA) where: Base-Base interactions energy: -478.780 where: short stacking energy: -221.628 Base-Backbone interact. energy: -0.766 local terms energy: -228.469059 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -53.919 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: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -566.479212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.479212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.479212 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -165.891 Base-Backbone interact. energy: -1.140 local terms energy: -208.493646 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -45.985 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: 383 Temperature: 1.200000 Total energy: -681.385236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.385236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.385236 (E_RNA) where: Base-Base interactions energy: -465.497 where: short stacking energy: -213.743 Base-Backbone interact. energy: 1.459 local terms energy: -217.346854 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -469.784089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.784089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.784089 (E_RNA) where: Base-Base interactions energy: -292.652 where: short stacking energy: -137.057 Base-Backbone interact. energy: 2.416 local terms energy: -179.547366 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -33.105 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: 383 Temperature: 1.300000 Total energy: -270.031961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.031961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.031961 (E_RNA) where: Base-Base interactions energy: -125.302 where: short stacking energy: -64.235 Base-Backbone interact. energy: 0.098 local terms energy: -144.827710 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: 2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -216.607543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.607543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.607543 (E_RNA) where: Base-Base interactions energy: -73.975 where: short stacking energy: -52.268 Base-Backbone interact. energy: -0.878 local terms energy: -141.754829 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: 10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -912.787940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.787940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.787940 (E_RNA) where: Base-Base interactions energy: -651.972 where: short stacking energy: -260.992 Base-Backbone interact. energy: 0.795 local terms energy: -261.611240 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -76.514 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: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -898.466792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.466792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.466792 (E_RNA) where: Base-Base interactions energy: -631.769 where: short stacking energy: -255.671 Base-Backbone interact. energy: 1.351 local terms energy: -268.048589 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -76.181 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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -811.859854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.859854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.859854 (E_RNA) where: Base-Base interactions energy: -559.182 where: short stacking energy: -252.433 Base-Backbone interact. energy: -0.642 local terms energy: -252.036143 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -68.203 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: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -769.152278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.152278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.152278 (E_RNA) where: Base-Base interactions energy: -524.562 where: short stacking energy: -232.029 Base-Backbone interact. energy: -2.403 local terms energy: -242.187346 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -71.012 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -732.545300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.545300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.545300 (E_RNA) where: Base-Base interactions energy: -484.515 where: short stacking energy: -215.310 Base-Backbone interact. energy: -2.136 local terms energy: -245.893764 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -558.761545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.761545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.761545 (E_RNA) where: Base-Base interactions energy: -335.796 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.930 local terms energy: -222.035044 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -41.002 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -671.252138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.252138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.252138 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -192.299 Base-Backbone interact. energy: -1.029 local terms energy: -226.330266 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -44.455 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -54.508 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -478.349075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.349075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.349075 (E_RNA) where: Base-Base interactions energy: -289.951 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.733 local terms energy: -187.665429 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -294.137324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.137324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.137324 (E_RNA) where: Base-Base interactions energy: -133.652 where: short stacking energy: -73.283 Base-Backbone interact. energy: 1.736 local terms energy: -162.221562 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -216.930971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.930971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.930971 (E_RNA) where: Base-Base interactions energy: -64.902 where: short stacking energy: -58.649 Base-Backbone interact. energy: -0.736 local terms energy: -151.292551 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -4.164 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -896.538305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.538305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.538305 (E_RNA) where: Base-Base interactions energy: -630.541 where: short stacking energy: -255.569 Base-Backbone interact. energy: -1.086 local terms energy: -264.912022 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -68.663 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -916.598679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.598679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.598679 (E_RNA) where: Base-Base interactions energy: -640.125 where: short stacking energy: -251.799 Base-Backbone interact. energy: -1.731 local terms energy: -274.742888 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -77.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -830.315545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.315545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.315545 (E_RNA) where: Base-Base interactions energy: -572.256 where: short stacking energy: -239.596 Base-Backbone interact. energy: -0.434 local terms energy: -257.625274 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -739.146882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.146882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.146882 (E_RNA) where: Base-Base interactions energy: -514.385 where: short stacking energy: -231.545 Base-Backbone interact. energy: -1.267 local terms energy: -223.494758 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -55.580 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -72.120 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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -734.868072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.868072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.868072 (E_RNA) where: Base-Base interactions energy: -476.257 where: short stacking energy: -229.348 Base-Backbone interact. energy: -0.630 local terms energy: -257.980954 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -701.762861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.762861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.762861 (E_RNA) where: Base-Base interactions energy: -479.560 where: short stacking energy: -205.141 Base-Backbone interact. energy: 0.458 local terms energy: -222.661168 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -58.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -530.235871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235871 (E_RNA) where: Base-Base interactions energy: -321.058 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.305 local terms energy: -208.872485 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -479.686518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.686518 (E_RNA) where: Base-Base interactions energy: -298.452 where: short stacking energy: -147.946 Base-Backbone interact. energy: -1.151 local terms energy: -180.083168 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -323.972723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.972723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.972723 (E_RNA) where: Base-Base interactions energy: -173.528 where: short stacking energy: -108.701 Base-Backbone interact. energy: 3.332 local terms energy: -153.776241 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -211.775818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.775818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.775818 (E_RNA) where: Base-Base interactions energy: -76.541 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.666 local terms energy: -134.568751 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: 0.628 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -914.705632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.705632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.705632 (E_RNA) where: Base-Base interactions energy: -633.999 where: short stacking energy: -264.928 Base-Backbone interact. energy: -0.402 local terms energy: -280.305444 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -78.422 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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -910.203060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.203060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.203060 (E_RNA) where: Base-Base interactions energy: -630.380 where: short stacking energy: -261.386 Base-Backbone interact. energy: -0.719 local terms energy: -279.103394 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -54.198 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -809.491577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.491577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.491577 (E_RNA) where: Base-Base interactions energy: -563.936 where: short stacking energy: -245.227 Base-Backbone interact. energy: -0.303 local terms energy: -245.252257 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -743.965293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.965293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.965293 (E_RNA) where: Base-Base interactions energy: -502.146 where: short stacking energy: -245.459 Base-Backbone interact. energy: -0.042 local terms energy: -241.777845 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -72.259 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -733.859521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.859521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.859521 (E_RNA) where: Base-Base interactions energy: -490.882 where: short stacking energy: -219.743 Base-Backbone interact. energy: -0.982 local terms energy: -241.995369 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -67.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -684.492676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.492676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.492676 (E_RNA) where: Base-Base interactions energy: -458.371 where: short stacking energy: -198.342 Base-Backbone interact. energy: -1.041 local terms energy: -225.080757 where: bonds (distance) C4'-P energy: -48.296 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -49.651 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -521.247814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247814 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -137.962 Base-Backbone interact. energy: -1.288 local terms energy: -199.625213 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -484.275998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.275998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275998 (E_RNA) where: Base-Base interactions energy: -284.785 where: short stacking energy: -147.452 Base-Backbone interact. energy: 1.685 local terms energy: -201.175938 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -54.469 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -36.555 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -334.648953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.648953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.648953 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -97.447 Base-Backbone interact. energy: 0.586 local terms energy: -165.251837 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -211.725895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.725895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.725895 (E_RNA) where: Base-Base interactions energy: -66.578 where: short stacking energy: -51.904 Base-Backbone interact. energy: 1.044 local terms energy: -146.191747 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: 4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -895.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.226909 (E_RNA) where: Base-Base interactions energy: -635.537 where: short stacking energy: -255.166 Base-Backbone interact. energy: -1.414 local terms energy: -258.275940 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -61.176 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -923.692446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.692446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.692446 (E_RNA) where: Base-Base interactions energy: -649.792 where: short stacking energy: -279.802 Base-Backbone interact. energy: -0.426 local terms energy: -273.474705 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -83.447 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -804.775320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.775320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.775320 (E_RNA) where: Base-Base interactions energy: -553.464 where: short stacking energy: -246.672 Base-Backbone interact. energy: -0.350 local terms energy: -250.960957 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -785.395911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.395911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.395911 (E_RNA) where: Base-Base interactions energy: -543.681 where: short stacking energy: -219.323 Base-Backbone interact. energy: -2.006 local terms energy: -239.709178 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -750.787495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.787495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.787495 (E_RNA) where: Base-Base interactions energy: -492.260 where: short stacking energy: -229.102 Base-Backbone interact. energy: -1.295 local terms energy: -257.233279 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -701.523622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.523622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.523622 (E_RNA) where: Base-Base interactions energy: -477.439 where: short stacking energy: -209.986 Base-Backbone interact. energy: -1.221 local terms energy: -222.863304 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -49.971 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -474.986352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.986352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.986352 (E_RNA) where: Base-Base interactions energy: -279.720 where: short stacking energy: -134.797 Base-Backbone interact. energy: -1.269 local terms energy: -193.996516 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -50.073 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -501.728794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.728794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.728794 (E_RNA) where: Base-Base interactions energy: -325.978 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.568 local terms energy: -175.182991 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -309.371509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.371509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.371509 (E_RNA) where: Base-Base interactions energy: -145.064 where: short stacking energy: -84.944 Base-Backbone interact. energy: -1.354 local terms energy: -162.953468 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -219.137453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.137453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.137453 (E_RNA) where: Base-Base interactions energy: -84.838 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.465 local terms energy: -133.834621 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: 13.751 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -934.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.702357 (E_RNA) where: Base-Base interactions energy: -655.450 where: short stacking energy: -282.202 Base-Backbone interact. energy: -0.352 local terms energy: -278.900217 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -86.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -879.115844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.115844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.115844 (E_RNA) where: Base-Base interactions energy: -622.062 where: short stacking energy: -263.382 Base-Backbone interact. energy: -0.072 local terms energy: -256.982108 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -810.826123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.826123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.826123 (E_RNA) where: Base-Base interactions energy: -550.994 where: short stacking energy: -240.979 Base-Backbone interact. energy: -1.224 local terms energy: -258.607854 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -43.640 tors. eta vs tors. theta energy: -73.724 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: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -796.238014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.238014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.238014 (E_RNA) where: Base-Base interactions energy: -538.344 where: short stacking energy: -245.716 Base-Backbone interact. energy: -0.940 local terms energy: -256.954246 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -78.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -726.297401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.297401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.297401 (E_RNA) where: Base-Base interactions energy: -490.079 where: short stacking energy: -222.270 Base-Backbone interact. energy: -0.268 local terms energy: -235.950063 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -691.317069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.317069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.317069 (E_RNA) where: Base-Base interactions energy: -457.485 where: short stacking energy: -205.137 Base-Backbone interact. energy: 0.013 local terms energy: -233.844459 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -58.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -547.112483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.112483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.112483 (E_RNA) where: Base-Base interactions energy: -345.664 where: short stacking energy: -162.396 Base-Backbone interact. energy: -1.104 local terms energy: -200.344404 where: bonds (distance) C4'-P energy: -49.476 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -462.458135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.458135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.458135 (E_RNA) where: Base-Base interactions energy: -278.745 where: short stacking energy: -135.792 Base-Backbone interact. energy: -1.737 local terms energy: -181.976541 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -232.137518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.137518 (E_RNA) where: Base-Base interactions energy: -74.265 where: short stacking energy: -56.033 Base-Backbone interact. energy: 0.729 local terms energy: -158.601788 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -314.863923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.863923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.863923 (E_RNA) where: Base-Base interactions energy: -156.999 where: short stacking energy: -89.118 Base-Backbone interact. energy: -1.568 local terms energy: -156.297348 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -931.611429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.611429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.611429 (E_RNA) where: Base-Base interactions energy: -657.228 where: short stacking energy: -269.600 Base-Backbone interact. energy: -0.638 local terms energy: -273.744829 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -81.401 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: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -897.371593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.371593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.371593 (E_RNA) where: Base-Base interactions energy: -618.585 where: short stacking energy: -268.281 Base-Backbone interact. energy: -0.798 local terms energy: -277.988809 where: bonds (distance) C4'-P energy: -57.780 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -79.348 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -807.774864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.774864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.774864 (E_RNA) where: Base-Base interactions energy: -546.720 where: short stacking energy: -232.511 Base-Backbone interact. energy: -0.812 local terms energy: -260.242839 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -732.398982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.398982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.398982 (E_RNA) where: Base-Base interactions energy: -489.251 where: short stacking energy: -225.070 Base-Backbone interact. energy: -0.926 local terms energy: -242.222723 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -752.519700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.519700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.519700 (E_RNA) where: Base-Base interactions energy: -510.799 where: short stacking energy: -227.879 Base-Backbone interact. energy: -0.353 local terms energy: -241.367564 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -69.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -713.154139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.154139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.154139 (E_RNA) where: Base-Base interactions energy: -474.458 where: short stacking energy: -223.994 Base-Backbone interact. energy: -0.435 local terms energy: -238.260817 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -518.172489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.172489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.172489 (E_RNA) where: Base-Base interactions energy: -312.374 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.587 local terms energy: -205.211454 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -473.997441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.997441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.997441 (E_RNA) where: Base-Base interactions energy: -300.272 where: short stacking energy: -131.683 Base-Backbone interact. energy: -0.241 local terms energy: -173.484729 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -263.305108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.305108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.305108 (E_RNA) where: Base-Base interactions energy: -100.498 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.287 local terms energy: -162.521026 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -326.745911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.745911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.745911 (E_RNA) where: Base-Base interactions energy: -157.159 where: short stacking energy: -95.873 Base-Backbone interact. energy: -1.096 local terms energy: -168.490380 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -14.490 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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -891.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.824496 (E_RNA) where: Base-Base interactions energy: -617.130 where: short stacking energy: -257.258 Base-Backbone interact. energy: -0.552 local terms energy: -274.141930 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -79.677 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -920.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.622300 (E_RNA) where: Base-Base interactions energy: -650.037 where: short stacking energy: -272.605 Base-Backbone interact. energy: -0.159 local terms energy: -270.426388 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -77.146 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: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -816.531789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.531789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.531789 (E_RNA) where: Base-Base interactions energy: -556.537 where: short stacking energy: -232.886 Base-Backbone interact. energy: -2.180 local terms energy: -257.814381 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -71.567 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: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -737.058388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.058388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.058388 (E_RNA) where: Base-Base interactions energy: -489.076 where: short stacking energy: -228.978 Base-Backbone interact. energy: -3.134 local terms energy: -244.848202 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -58.416 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -745.467178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.467178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.467178 (E_RNA) where: Base-Base interactions energy: -515.186 where: short stacking energy: -228.348 Base-Backbone interact. energy: 0.159 local terms energy: -230.440775 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -710.491815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.491815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.491815 (E_RNA) where: Base-Base interactions energy: -476.465 where: short stacking energy: -199.435 Base-Backbone interact. energy: -0.993 local terms energy: -233.034323 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -61.756 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -510.056849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.056849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056849 (E_RNA) where: Base-Base interactions energy: -314.203 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.053 local terms energy: -195.801259 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -470.459179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.459179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.459179 (E_RNA) where: Base-Base interactions energy: -266.896 where: short stacking energy: -137.603 Base-Backbone interact. energy: -3.535 local terms energy: -200.028641 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -314.411260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.411260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.411260 (E_RNA) where: Base-Base interactions energy: -171.356 where: short stacking energy: -95.034 Base-Backbone interact. energy: -1.249 local terms energy: -141.805909 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -5.933 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -221.990322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.990322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.990322 (E_RNA) where: Base-Base interactions energy: -87.412 where: short stacking energy: -79.149 Base-Backbone interact. energy: -1.139 local terms energy: -133.439137 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -895.282827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.282827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.282827 (E_RNA) where: Base-Base interactions energy: -618.176 where: short stacking energy: -262.012 Base-Backbone interact. energy: -2.680 local terms energy: -274.426370 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -79.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -907.469098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.469098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.469098 (E_RNA) where: Base-Base interactions energy: -649.373 where: short stacking energy: -264.461 Base-Backbone interact. energy: -1.010 local terms energy: -257.085981 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -75.310 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -806.497049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.497049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.497049 (E_RNA) where: Base-Base interactions energy: -549.603 where: short stacking energy: -233.000 Base-Backbone interact. energy: 0.783 local terms energy: -257.677045 where: bonds (distance) C4'-P energy: -53.472 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -783.972445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.972445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.972445 (E_RNA) where: Base-Base interactions energy: -532.158 where: short stacking energy: -234.974 Base-Backbone interact. energy: -1.692 local terms energy: -250.123314 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -736.409926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.409926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.409926 (E_RNA) where: Base-Base interactions energy: -495.209 where: short stacking energy: -222.403 Base-Backbone interact. energy: -2.542 local terms energy: -238.659037 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -33.335 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -698.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.481216 (E_RNA) where: Base-Base interactions energy: -481.670 where: short stacking energy: -194.577 Base-Backbone interact. energy: -0.483 local terms energy: -216.327837 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -508.708857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.708857 (E_RNA) where: Base-Base interactions energy: -319.862 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.766 local terms energy: -188.080828 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -475.343254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.343254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343254 (E_RNA) where: Base-Base interactions energy: -306.990 where: short stacking energy: -140.801 Base-Backbone interact. energy: 0.968 local terms energy: -169.321146 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -351.361245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.361245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.361245 (E_RNA) where: Base-Base interactions energy: -191.662 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.222 local terms energy: -159.477346 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -14.561 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -229.287938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.287938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.287938 (E_RNA) where: Base-Base interactions energy: -107.698 where: short stacking energy: -68.921 Base-Backbone interact. energy: 0.417 local terms energy: -122.006539 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -15.486 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: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -931.801860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.801860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.801860 (E_RNA) where: Base-Base interactions energy: -664.634 where: short stacking energy: -272.530 Base-Backbone interact. energy: -0.485 local terms energy: -266.682874 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -61.967 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -77.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -866.939827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.939827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.939827 (E_RNA) where: Base-Base interactions energy: -593.218 where: short stacking energy: -245.904 Base-Backbone interact. energy: 1.875 local terms energy: -275.597098 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -806.496748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.496748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.496748 (E_RNA) where: Base-Base interactions energy: -547.900 where: short stacking energy: -245.021 Base-Backbone interact. energy: -0.415 local terms energy: -258.180751 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -71.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -776.843820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.843820 (E_RNA) where: Base-Base interactions energy: -523.494 where: short stacking energy: -224.940 Base-Backbone interact. energy: -0.244 local terms energy: -253.106032 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -707.762753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.762753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.762753 (E_RNA) where: Base-Base interactions energy: -473.973 where: short stacking energy: -187.116 Base-Backbone interact. energy: -3.157 local terms energy: -230.631960 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -720.031653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.031653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.031653 (E_RNA) where: Base-Base interactions energy: -476.171 where: short stacking energy: -213.687 Base-Backbone interact. energy: 0.155 local terms energy: -244.016374 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -526.227709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.227709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.227709 (E_RNA) where: Base-Base interactions energy: -321.231 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.472 local terms energy: -204.524861 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -439.316750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.316750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.316750 (E_RNA) where: Base-Base interactions energy: -246.206 where: short stacking energy: -129.847 Base-Backbone interact. energy: -0.559 local terms energy: -192.551812 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -24.397 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: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -347.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.607298 (E_RNA) where: Base-Base interactions energy: -183.921 where: short stacking energy: -109.962 Base-Backbone interact. energy: -2.028 local terms energy: -161.658358 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -19.671 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: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -216.614293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.614293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.614293 (E_RNA) where: Base-Base interactions energy: -79.128 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.225 local terms energy: -137.261801 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -50.253 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -9.691 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -932.048763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.048763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.048763 (E_RNA) where: Base-Base interactions energy: -662.322 where: short stacking energy: -259.839 Base-Backbone interact. energy: 0.618 local terms energy: -270.345399 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -53.230 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -70.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -893.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.644953 (E_RNA) where: Base-Base interactions energy: -614.877 where: short stacking energy: -265.474 Base-Backbone interact. energy: -0.449 local terms energy: -278.318434 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -828.956638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.956638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.956638 (E_RNA) where: Base-Base interactions energy: -559.107 where: short stacking energy: -253.238 Base-Backbone interact. energy: -0.156 local terms energy: -269.694013 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -759.045912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.045912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.045912 (E_RNA) where: Base-Base interactions energy: -522.323 where: short stacking energy: -211.095 Base-Backbone interact. energy: 1.094 local terms energy: -237.816834 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -55.427 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -731.892523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.892523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.892523 (E_RNA) where: Base-Base interactions energy: -478.757 where: short stacking energy: -224.106 Base-Backbone interact. energy: -2.348 local terms energy: -250.788038 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -719.341200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.341200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.341200 (E_RNA) where: Base-Base interactions energy: -473.521 where: short stacking energy: -206.969 Base-Backbone interact. energy: -0.009 local terms energy: -245.811262 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -61.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -525.628886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.628886 (E_RNA) where: Base-Base interactions energy: -334.055 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.382 local terms energy: -191.191688 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -431.673282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.673282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.673282 (E_RNA) where: Base-Base interactions energy: -256.412 where: short stacking energy: -141.409 Base-Backbone interact. energy: 0.198 local terms energy: -175.458921 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -330.746681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.746681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746681 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -100.435 Base-Backbone interact. energy: 0.005 local terms energy: -160.591905 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -218.191912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.191912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.191912 (E_RNA) where: Base-Base interactions energy: -85.338 where: short stacking energy: -79.261 Base-Backbone interact. energy: -1.219 local terms energy: -131.635054 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.087 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -916.069492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.069492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.069492 (E_RNA) where: Base-Base interactions energy: -633.814 where: short stacking energy: -265.827 Base-Backbone interact. energy: -0.770 local terms energy: -281.485563 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -42.666 tors. eta vs tors. theta energy: -80.522 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: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -914.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.370793 (E_RNA) where: Base-Base interactions energy: -637.800 where: short stacking energy: -257.344 Base-Backbone interact. energy: -0.874 local terms energy: -275.697047 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -78.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -822.352081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.352081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.352081 (E_RNA) where: Base-Base interactions energy: -558.847 where: short stacking energy: -246.219 Base-Backbone interact. energy: -0.973 local terms energy: -262.531506 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -762.027131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.027131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.027131 (E_RNA) where: Base-Base interactions energy: -530.689 where: short stacking energy: -243.573 Base-Backbone interact. energy: -0.314 local terms energy: -231.024127 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -706.948546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.948546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.948546 (E_RNA) where: Base-Base interactions energy: -483.160 where: short stacking energy: -191.779 Base-Backbone interact. energy: 0.882 local terms energy: -224.671420 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -48.948 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: 394 Temperature: 1.150000 Total energy: -703.890457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.890457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.890457 (E_RNA) where: Base-Base interactions energy: -481.153 where: short stacking energy: -197.099 Base-Backbone interact. energy: -0.584 local terms energy: -222.153413 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -35.316 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -556.362107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.362107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362107 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -180.190 Base-Backbone interact. energy: 0.492 local terms energy: -211.567779 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -431.009508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.009508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.009508 (E_RNA) where: Base-Base interactions energy: -259.915 where: short stacking energy: -126.546 Base-Backbone interact. energy: 1.463 local terms energy: -172.558316 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -11.228 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -339.219017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.219017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.219017 (E_RNA) where: Base-Base interactions energy: -165.469 where: short stacking energy: -92.699 Base-Backbone interact. energy: -1.691 local terms energy: -172.058713 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -14.903 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -204.451082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.451082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.451082 (E_RNA) where: Base-Base interactions energy: -77.023 where: short stacking energy: -67.375 Base-Backbone interact. energy: 1.469 local terms energy: -128.897438 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: 4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -916.134173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.134173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.134173 (E_RNA) where: Base-Base interactions energy: -636.403 where: short stacking energy: -273.164 Base-Backbone interact. energy: -0.582 local terms energy: -279.149351 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -45.881 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -896.526810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.526810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.526810 (E_RNA) where: Base-Base interactions energy: -621.962 where: short stacking energy: -274.389 Base-Backbone interact. energy: -0.871 local terms energy: -273.693421 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -85.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -808.231825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.231825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.231825 (E_RNA) where: Base-Base interactions energy: -557.987 where: short stacking energy: -244.547 Base-Backbone interact. energy: -0.841 local terms energy: -249.403798 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -64.639 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: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -737.816472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.816472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.816472 (E_RNA) where: Base-Base interactions energy: -487.386 where: short stacking energy: -210.469 Base-Backbone interact. energy: -0.866 local terms energy: -249.564126 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -719.319069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.319069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.319069 (E_RNA) where: Base-Base interactions energy: -480.817 where: short stacking energy: -215.256 Base-Backbone interact. energy: 1.374 local terms energy: -239.875795 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -671.067718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.067718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.067718 (E_RNA) where: Base-Base interactions energy: -448.789 where: short stacking energy: -188.580 Base-Backbone interact. energy: -0.712 local terms energy: -221.567050 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -538.651423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.651423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651423 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -157.902 Base-Backbone interact. energy: 2.920 local terms energy: -192.388914 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -344.705623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.705623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.705623 (E_RNA) where: Base-Base interactions energy: -188.067 where: short stacking energy: -102.736 Base-Backbone interact. energy: -0.586 local terms energy: -156.052228 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -9.067 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: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -394.303659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.303659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.303659 (E_RNA) where: Base-Base interactions energy: -226.435 where: short stacking energy: -110.634 Base-Backbone interact. energy: 3.237 local terms energy: -171.105101 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -13.265 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -236.853242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.853242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.853242 (E_RNA) where: Base-Base interactions energy: -76.033 where: short stacking energy: -69.824 Base-Backbone interact. energy: -1.037 local terms energy: -159.783909 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -909.450195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.450195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.450195 (E_RNA) where: Base-Base interactions energy: -632.334 where: short stacking energy: -285.949 Base-Backbone interact. energy: -0.969 local terms energy: -276.146774 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -77.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -921.623691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.623691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.623691 (E_RNA) where: Base-Base interactions energy: -653.419 where: short stacking energy: -278.156 Base-Backbone interact. energy: -1.175 local terms energy: -267.030210 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -82.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -843.525902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.525902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.525902 (E_RNA) where: Base-Base interactions energy: -568.403 where: short stacking energy: -252.936 Base-Backbone interact. energy: -0.911 local terms energy: -274.212532 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -60.454 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -79.548 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -723.718615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.718615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.718615 (E_RNA) where: Base-Base interactions energy: -485.836 where: short stacking energy: -212.617 Base-Backbone interact. energy: -0.160 local terms energy: -237.722294 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -56.492 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -725.141275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.141275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.141275 (E_RNA) where: Base-Base interactions energy: -481.697 where: short stacking energy: -225.653 Base-Backbone interact. energy: -0.181 local terms energy: -243.263801 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -69.597 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -664.201749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.201749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.201749 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -186.994 Base-Backbone interact. energy: -1.315 local terms energy: -221.781277 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -56.402 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -513.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.079396 (E_RNA) where: Base-Base interactions energy: -334.473 where: short stacking energy: -153.560 Base-Backbone interact. energy: -1.142 local terms energy: -177.463821 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -353.415484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.415484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.415484 (E_RNA) where: Base-Base interactions energy: -187.628 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.273 local terms energy: -165.514467 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -400.399229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.399229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.399229 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -115.629 Base-Backbone interact. energy: 1.553 local terms energy: -144.983674 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -16.728 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: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -208.551969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.551969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.551969 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -55.306 Base-Backbone interact. energy: 1.057 local terms energy: -152.046354 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: 6.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -903.130707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.130707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.130707 (E_RNA) where: Base-Base interactions energy: -632.409 where: short stacking energy: -271.077 Base-Backbone interact. energy: -0.862 local terms energy: -269.859110 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -79.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -923.072261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.072261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.072261 (E_RNA) where: Base-Base interactions energy: -647.805 where: short stacking energy: -272.595 Base-Backbone interact. energy: 1.127 local terms energy: -276.394315 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -39.584 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -824.367674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.367674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.367674 (E_RNA) where: Base-Base interactions energy: -575.752 where: short stacking energy: -253.079 Base-Backbone interact. energy: -0.726 local terms energy: -247.890448 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -72.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -743.458814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.458814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.458814 (E_RNA) where: Base-Base interactions energy: -500.816 where: short stacking energy: -234.953 Base-Backbone interact. energy: 0.578 local terms energy: -243.220769 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -731.237826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.237826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.237826 (E_RNA) where: Base-Base interactions energy: -481.851 where: short stacking energy: -226.081 Base-Backbone interact. energy: -0.988 local terms energy: -248.398631 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -686.044983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.044983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.044983 (E_RNA) where: Base-Base interactions energy: -472.304 where: short stacking energy: -213.804 Base-Backbone interact. energy: -1.231 local terms energy: -212.510353 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -62.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -508.475730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.475730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.475730 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.915 local terms energy: -185.972262 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -30.605 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -388.326540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326540 (E_RNA) where: Base-Base interactions energy: -219.363 where: short stacking energy: -122.616 Base-Backbone interact. energy: -0.448 local terms energy: -168.515826 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -15.463 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -321.790855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.790855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.790855 (E_RNA) where: Base-Base interactions energy: -161.223 where: short stacking energy: -100.539 Base-Backbone interact. energy: -1.723 local terms energy: -158.844079 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -212.210432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.210432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.210432 (E_RNA) where: Base-Base interactions energy: -79.123 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.418 local terms energy: -132.669566 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -17.510 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -928.183488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.183488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.183488 (E_RNA) where: Base-Base interactions energy: -642.258 where: short stacking energy: -287.865 Base-Backbone interact. energy: -1.118 local terms energy: -284.807695 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -52.958 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -83.123 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: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -897.886478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.886478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.886478 (E_RNA) where: Base-Base interactions energy: -617.879 where: short stacking energy: -254.417 Base-Backbone interact. energy: -0.474 local terms energy: -279.533900 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -73.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -819.294883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.294883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.294883 (E_RNA) where: Base-Base interactions energy: -568.841 where: short stacking energy: -257.624 Base-Backbone interact. energy: -1.569 local terms energy: -248.884430 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -720.703737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.703737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.703737 (E_RNA) where: Base-Base interactions energy: -474.187 where: short stacking energy: -209.427 Base-Backbone interact. energy: 0.165 local terms energy: -246.681696 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -52.607 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -738.953914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.953914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.953914 (E_RNA) where: Base-Base interactions energy: -509.378 where: short stacking energy: -217.176 Base-Backbone interact. energy: -1.654 local terms energy: -227.922847 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -732.754737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.754737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.754737 (E_RNA) where: Base-Base interactions energy: -500.471 where: short stacking energy: -227.864 Base-Backbone interact. energy: 0.868 local terms energy: -233.152479 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -75.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -515.143741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.143741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143741 (E_RNA) where: Base-Base interactions energy: -307.853 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.787 local terms energy: -206.503831 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -401.870695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.870695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.870695 (E_RNA) where: Base-Base interactions energy: -220.497 where: short stacking energy: -104.666 Base-Backbone interact. energy: -0.807 local terms energy: -180.566764 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -330.173031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.173031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.173031 (E_RNA) where: Base-Base interactions energy: -157.659 where: short stacking energy: -94.613 Base-Backbone interact. energy: -0.846 local terms energy: -171.668683 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -30.429 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -215.963194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.963194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.963194 (E_RNA) where: Base-Base interactions energy: -67.076 where: short stacking energy: -57.417 Base-Backbone interact. energy: -1.906 local terms energy: -146.980958 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -0.813 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: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -930.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.901221 (E_RNA) where: Base-Base interactions energy: -651.810 where: short stacking energy: -264.464 Base-Backbone interact. energy: -2.093 local terms energy: -276.998120 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -43.159 tors. eta vs tors. theta energy: -81.699 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -904.044870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.044870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.044870 (E_RNA) where: Base-Base interactions energy: -632.252 where: short stacking energy: -274.260 Base-Backbone interact. energy: -1.038 local terms energy: -270.754823 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -817.940110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.940110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.940110 (E_RNA) where: Base-Base interactions energy: -555.764 where: short stacking energy: -247.186 Base-Backbone interact. energy: -0.403 local terms energy: -261.773939 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -736.380419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.380419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.380419 (E_RNA) where: Base-Base interactions energy: -503.525 where: short stacking energy: -226.101 Base-Backbone interact. energy: -0.749 local terms energy: -232.106689 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -730.976245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.976245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.976245 (E_RNA) where: Base-Base interactions energy: -478.476 where: short stacking energy: -230.334 Base-Backbone interact. energy: 1.771 local terms energy: -254.270563 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -724.651759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.651759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.651759 (E_RNA) where: Base-Base interactions energy: -478.945 where: short stacking energy: -225.121 Base-Backbone interact. energy: -0.398 local terms energy: -245.309335 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -62.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -481.440285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.440285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.440285 (E_RNA) where: Base-Base interactions energy: -295.024 where: short stacking energy: -131.679 Base-Backbone interact. energy: -1.271 local terms energy: -185.145185 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -21.288 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -426.505669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.505669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.505669 (E_RNA) where: Base-Base interactions energy: -247.650 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.008 local terms energy: -178.848517 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -20.499 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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -333.042253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.042253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.042253 (E_RNA) where: Base-Base interactions energy: -158.400 where: short stacking energy: -88.086 Base-Backbone interact. energy: 4.081 local terms energy: -178.722923 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -219.576946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.576946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.576946 (E_RNA) where: Base-Base interactions energy: -74.410 where: short stacking energy: -64.570 Base-Backbone interact. energy: 0.298 local terms energy: -145.465468 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: 4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -927.945831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.945831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.945831 (E_RNA) where: Base-Base interactions energy: -659.203 where: short stacking energy: -271.684 Base-Backbone interact. energy: -1.433 local terms energy: -267.309680 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -912.245518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.245518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.245518 (E_RNA) where: Base-Base interactions energy: -637.303 where: short stacking energy: -269.519 Base-Backbone interact. energy: 3.326 local terms energy: -278.268256 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -80.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -815.742491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.742491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.742491 (E_RNA) where: Base-Base interactions energy: -552.489 where: short stacking energy: -249.751 Base-Backbone interact. energy: -0.157 local terms energy: -263.095944 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -763.515432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.515432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.515432 (E_RNA) where: Base-Base interactions energy: -514.487 where: short stacking energy: -226.889 Base-Backbone interact. energy: -0.872 local terms energy: -248.156828 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -738.604935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.604935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.604935 (E_RNA) where: Base-Base interactions energy: -511.485 where: short stacking energy: -226.867 Base-Backbone interact. energy: -0.774 local terms energy: -226.345327 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -688.826225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.826225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.826225 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -201.589 Base-Backbone interact. energy: 0.253 local terms energy: -229.755354 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -58.459 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -502.619248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.619248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.619248 (E_RNA) where: Base-Base interactions energy: -298.588 where: short stacking energy: -140.822 Base-Backbone interact. energy: -0.481 local terms energy: -203.550347 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -34.848 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -413.411890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.411890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.411890 (E_RNA) where: Base-Base interactions energy: -240.272 where: short stacking energy: -114.166 Base-Backbone interact. energy: 1.046 local terms energy: -174.186127 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -12.622 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: 400 Temperature: 1.300000 Total energy: -342.346162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.346162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.346162 (E_RNA) where: Base-Base interactions energy: -182.681 where: short stacking energy: -110.958 Base-Backbone interact. energy: -1.758 local terms energy: -157.906927 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -236.737015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.737015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.737015 (E_RNA) where: Base-Base interactions energy: -90.493 where: short stacking energy: -81.726 Base-Backbone interact. energy: -1.134 local terms energy: -145.109476 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -951.479847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.479847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.479847 (E_RNA) where: Base-Base interactions energy: -667.590 where: short stacking energy: -283.366 Base-Backbone interact. energy: -2.043 local terms energy: -281.847155 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -85.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -924.535211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.535211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.535211 (E_RNA) where: Base-Base interactions energy: -644.029 where: short stacking energy: -267.900 Base-Backbone interact. energy: 0.777 local terms energy: -281.283123 where: bonds (distance) C4'-P energy: -46.252 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -816.746501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.746501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.746501 (E_RNA) where: Base-Base interactions energy: -557.171 where: short stacking energy: -256.865 Base-Backbone interact. energy: -0.068 local terms energy: -259.507463 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -760.082018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.082018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.082018 (E_RNA) where: Base-Base interactions energy: -522.955 where: short stacking energy: -225.650 Base-Backbone interact. energy: 0.308 local terms energy: -237.434935 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -35.300 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -716.934236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.934236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.934236 (E_RNA) where: Base-Base interactions energy: -512.827 where: short stacking energy: -211.994 Base-Backbone interact. energy: 2.357 local terms energy: -206.464731 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.739 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -663.284355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.284355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.284355 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -195.671 Base-Backbone interact. energy: -0.492 local terms energy: -235.848419 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -512.241729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.241729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.241729 (E_RNA) where: Base-Base interactions energy: -307.157 where: short stacking energy: -160.804 Base-Backbone interact. energy: 1.689 local terms energy: -206.773662 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -430.049872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.049872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.049872 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -111.918 Base-Backbone interact. energy: -1.457 local terms energy: -154.900548 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -337.917773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.917773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.917773 (E_RNA) where: Base-Base interactions energy: -167.628 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.780 local terms energy: -169.508966 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -228.638029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.638029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.638029 (E_RNA) where: Base-Base interactions energy: -85.305 where: short stacking energy: -81.633 Base-Backbone interact. energy: -1.688 local terms energy: -141.644981 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: 1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -936.230672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.230672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.230672 (E_RNA) where: Base-Base interactions energy: -649.892 where: short stacking energy: -285.192 Base-Backbone interact. energy: -1.257 local terms energy: -285.082257 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -84.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -882.065221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.065221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.065221 (E_RNA) where: Base-Base interactions energy: -616.872 where: short stacking energy: -251.607 Base-Backbone interact. energy: -0.587 local terms energy: -264.606923 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -828.265165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.265165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.265165 (E_RNA) where: Base-Base interactions energy: -565.631 where: short stacking energy: -257.197 Base-Backbone interact. energy: 1.061 local terms energy: -263.695265 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -74.368 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -787.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.488045 (E_RNA) where: Base-Base interactions energy: -512.701 where: short stacking energy: -241.562 Base-Backbone interact. energy: -0.503 local terms energy: -274.284657 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -721.239500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.239500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.239500 (E_RNA) where: Base-Base interactions energy: -495.199 where: short stacking energy: -218.712 Base-Backbone interact. energy: -0.567 local terms energy: -225.473152 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -54.745 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -693.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.389368 (E_RNA) where: Base-Base interactions energy: -464.241 where: short stacking energy: -213.959 Base-Backbone interact. energy: -1.473 local terms energy: -227.676058 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -60.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -451.719734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.719734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.719734 (E_RNA) where: Base-Base interactions energy: -257.926 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.384 local terms energy: -193.410145 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -22.685 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -385.555873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.555873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.555873 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.541 local terms energy: -165.399652 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -349.103847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.103847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.103847 (E_RNA) where: Base-Base interactions energy: -179.676 where: short stacking energy: -87.509 Base-Backbone interact. energy: -1.963 local terms energy: -167.464990 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -225.364418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.364418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.364418 (E_RNA) where: Base-Base interactions energy: -89.079 where: short stacking energy: -64.491 Base-Backbone interact. energy: -1.002 local terms energy: -135.282721 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: 4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -944.085766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.085766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.085766 (E_RNA) where: Base-Base interactions energy: -663.129 where: short stacking energy: -290.920 Base-Backbone interact. energy: -2.202 local terms energy: -278.754272 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -61.930 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -85.687 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -885.593677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.593677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.593677 (E_RNA) where: Base-Base interactions energy: -613.261 where: short stacking energy: -260.267 Base-Backbone interact. energy: 0.464 local terms energy: -272.796632 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -78.842 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: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -853.353575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.353575 (E_RNA) where: Base-Base interactions energy: -587.471 where: short stacking energy: -271.037 Base-Backbone interact. energy: -0.632 local terms energy: -265.250423 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -77.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -765.030856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.030856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.030856 (E_RNA) where: Base-Base interactions energy: -520.862 where: short stacking energy: -231.872 Base-Backbone interact. energy: -0.647 local terms energy: -243.521609 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -725.258621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.258621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.258621 (E_RNA) where: Base-Base interactions energy: -493.484 where: short stacking energy: -214.108 Base-Backbone interact. energy: 1.335 local terms energy: -233.109625 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -698.482531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.482531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.482531 (E_RNA) where: Base-Base interactions energy: -463.284 where: short stacking energy: -194.056 Base-Backbone interact. energy: -0.758 local terms energy: -234.440710 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -56.909 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -507.857364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.857364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.857364 (E_RNA) where: Base-Base interactions energy: -312.198 where: short stacking energy: -149.564 Base-Backbone interact. energy: 1.846 local terms energy: -197.505332 where: bonds (distance) C4'-P energy: -51.862 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -399.339361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.339361 (E_RNA) where: Base-Base interactions energy: -229.659 where: short stacking energy: -115.156 Base-Backbone interact. energy: 0.397 local terms energy: -170.077287 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -333.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.255673 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -79.690 Base-Backbone interact. energy: -1.553 local terms energy: -162.519707 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -213.418648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.418648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.418648 (E_RNA) where: Base-Base interactions energy: -75.952 where: short stacking energy: -54.744 Base-Backbone interact. energy: -0.599 local terms energy: -136.867134 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: 7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -953.342925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.342925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.342925 (E_RNA) where: Base-Base interactions energy: -668.091 where: short stacking energy: -280.183 Base-Backbone interact. energy: -0.400 local terms energy: -284.851730 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -864.217242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.217242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.217242 (E_RNA) where: Base-Base interactions energy: -599.107 where: short stacking energy: -251.677 Base-Backbone interact. energy: -3.163 local terms energy: -261.947501 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -76.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -818.520053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.520053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.520053 (E_RNA) where: Base-Base interactions energy: -549.284 where: short stacking energy: -253.832 Base-Backbone interact. energy: -0.341 local terms energy: -268.895081 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -72.533 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -778.335883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.335883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.335883 (E_RNA) where: Base-Base interactions energy: -520.849 where: short stacking energy: -234.977 Base-Backbone interact. energy: -1.331 local terms energy: -256.156222 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -727.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.187564 (E_RNA) where: Base-Base interactions energy: -501.675 where: short stacking energy: -212.828 Base-Backbone interact. energy: 1.435 local terms energy: -226.947262 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -58.626 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: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -683.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.960534 (E_RNA) where: Base-Base interactions energy: -458.745 where: short stacking energy: -203.438 Base-Backbone interact. energy: -1.539 local terms energy: -223.676542 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -62.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -517.769494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.769494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769494 (E_RNA) where: Base-Base interactions energy: -322.438 where: short stacking energy: -148.468 Base-Backbone interact. energy: 0.663 local terms energy: -195.994366 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -34.497 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -450.929313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.929313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.929313 (E_RNA) where: Base-Base interactions energy: -260.106 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.501 local terms energy: -190.322933 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -33.516 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -356.472583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.472583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.472583 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.704 local terms energy: -159.672372 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -6.152 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: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -232.351075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.351075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.351075 (E_RNA) where: Base-Base interactions energy: -116.243 where: short stacking energy: -76.215 Base-Backbone interact. energy: -1.421 local terms energy: -114.686348 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -936.370556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.370556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.370556 (E_RNA) where: Base-Base interactions energy: -650.507 where: short stacking energy: -274.563 Base-Backbone interact. energy: -1.006 local terms energy: -284.857986 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -44.776 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -895.233284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.233284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.233284 (E_RNA) where: Base-Base interactions energy: -620.950 where: short stacking energy: -254.638 Base-Backbone interact. energy: 0.792 local terms energy: -275.075947 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -78.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -822.883799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.883799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.883799 (E_RNA) where: Base-Base interactions energy: -557.760 where: short stacking energy: -256.689 Base-Backbone interact. energy: -0.897 local terms energy: -264.226608 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -740.774138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.774138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.774138 (E_RNA) where: Base-Base interactions energy: -501.983 where: short stacking energy: -231.588 Base-Backbone interact. energy: 0.369 local terms energy: -239.160459 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -702.649142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.649142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.649142 (E_RNA) where: Base-Base interactions energy: -479.267 where: short stacking energy: -211.189 Base-Backbone interact. energy: 0.333 local terms energy: -223.714617 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -689.550023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.550023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.550023 (E_RNA) where: Base-Base interactions energy: -454.497 where: short stacking energy: -227.657 Base-Backbone interact. energy: -0.059 local terms energy: -234.994678 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.889201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889201 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -169.494 Base-Backbone interact. energy: 0.048 local terms energy: -198.129719 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -45.228 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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -432.142321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.142321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.142321 (E_RNA) where: Base-Base interactions energy: -244.791 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.268 local terms energy: -187.083382 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -373.911457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.911457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.911457 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -109.877 Base-Backbone interact. energy: 0.889 local terms energy: -161.827508 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -253.859644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.859644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.859644 (E_RNA) where: Base-Base interactions energy: -123.291 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.241 local terms energy: -130.327406 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -12.965 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -932.460799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.460799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.460799 (E_RNA) where: Base-Base interactions energy: -650.979 where: short stacking energy: -280.501 Base-Backbone interact. energy: -0.309 local terms energy: -281.172166 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -81.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -887.076020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.076020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.076020 (E_RNA) where: Base-Base interactions energy: -617.668 where: short stacking energy: -266.223 Base-Backbone interact. energy: -0.677 local terms energy: -268.731663 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -80.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -823.897472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.897472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.897472 (E_RNA) where: Base-Base interactions energy: -550.449 where: short stacking energy: -255.696 Base-Backbone interact. energy: 0.159 local terms energy: -273.607360 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -80.709 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -726.711395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.711395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.711395 (E_RNA) where: Base-Base interactions energy: -474.279 where: short stacking energy: -209.059 Base-Backbone interact. energy: -0.463 local terms energy: -251.968758 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -63.439 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -689.729611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.729611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.729611 (E_RNA) where: Base-Base interactions energy: -458.492 where: short stacking energy: -204.839 Base-Backbone interact. energy: -1.824 local terms energy: -229.413867 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -26.702 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -715.004041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.004041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.004041 (E_RNA) where: Base-Base interactions energy: -486.505 where: short stacking energy: -221.204 Base-Backbone interact. energy: -0.316 local terms energy: -228.183628 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -60.624 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -515.685014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685014 (E_RNA) where: Base-Base interactions energy: -323.120 where: short stacking energy: -149.529 Base-Backbone interact. energy: -1.236 local terms energy: -191.328894 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -452.020014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.020014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.020014 (E_RNA) where: Base-Base interactions energy: -281.962 where: short stacking energy: -131.275 Base-Backbone interact. energy: 0.730 local terms energy: -170.788533 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -28.671 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: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -343.414272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.414272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.414272 (E_RNA) where: Base-Base interactions energy: -170.440 where: short stacking energy: -95.140 Base-Backbone interact. energy: 0.069 local terms energy: -173.042850 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -9.018 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -219.124347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.124347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.124347 (E_RNA) where: Base-Base interactions energy: -77.182 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.190 local terms energy: -141.752689 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: 3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -940.617472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.617472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.617472 (E_RNA) where: Base-Base interactions energy: -648.390 where: short stacking energy: -277.513 Base-Backbone interact. energy: -1.211 local terms energy: -291.016313 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -89.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -894.056635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.056635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.056635 (E_RNA) where: Base-Base interactions energy: -615.725 where: short stacking energy: -245.812 Base-Backbone interact. energy: -1.006 local terms energy: -277.325952 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -827.099915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.099915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.099915 (E_RNA) where: Base-Base interactions energy: -569.960 where: short stacking energy: -260.233 Base-Backbone interact. energy: -0.397 local terms energy: -256.743655 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -761.700867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.700867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.700867 (E_RNA) where: Base-Base interactions energy: -516.422 where: short stacking energy: -239.908 Base-Backbone interact. energy: 1.302 local terms energy: -246.580795 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -70.378 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -694.467182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.467182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.467182 (E_RNA) where: Base-Base interactions energy: -482.185 where: short stacking energy: -217.867 Base-Backbone interact. energy: -0.270 local terms energy: -212.011683 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -714.943869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.943869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.943869 (E_RNA) where: Base-Base interactions energy: -459.575 where: short stacking energy: -199.394 Base-Backbone interact. energy: -0.154 local terms energy: -255.214098 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -524.825483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825483 (E_RNA) where: Base-Base interactions energy: -322.909 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.724 local terms energy: -201.192968 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -30.149 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -444.250620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.250620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.250620 (E_RNA) where: Base-Base interactions energy: -267.645 where: short stacking energy: -137.755 Base-Backbone interact. energy: -1.194 local terms energy: -175.411202 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -330.991209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.991209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.991209 (E_RNA) where: Base-Base interactions energy: -157.942 where: short stacking energy: -86.995 Base-Backbone interact. energy: -1.651 local terms energy: -171.398046 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -237.186260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.186260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.186260 (E_RNA) where: Base-Base interactions energy: -100.122 where: short stacking energy: -59.636 Base-Backbone interact. energy: -0.820 local terms energy: -136.243573 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: 3.625 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -926.798824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.798824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.798824 (E_RNA) where: Base-Base interactions energy: -647.001 where: short stacking energy: -284.817 Base-Backbone interact. energy: -1.261 local terms energy: -278.536568 where: bonds (distance) C4'-P energy: -40.446 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -893.482505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.482505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.482505 (E_RNA) where: Base-Base interactions energy: -623.948 where: short stacking energy: -265.826 Base-Backbone interact. energy: -0.165 local terms energy: -269.368831 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -78.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -841.057012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.057012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.057012 (E_RNA) where: Base-Base interactions energy: -580.900 where: short stacking energy: -264.226 Base-Backbone interact. energy: 0.336 local terms energy: -260.493390 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -732.837068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.837068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.837068 (E_RNA) where: Base-Base interactions energy: -497.885 where: short stacking energy: -222.781 Base-Backbone interact. energy: -0.585 local terms energy: -234.366869 where: bonds (distance) C4'-P energy: -47.623 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -36.076 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -739.612870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.612870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.612870 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -217.207 Base-Backbone interact. energy: -0.039 local terms energy: -250.932967 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -57.002 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -706.626068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.626068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.626068 (E_RNA) where: Base-Base interactions energy: -467.509 where: short stacking energy: -195.156 Base-Backbone interact. energy: -0.859 local terms energy: -238.258419 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -528.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.375138 (E_RNA) where: Base-Base interactions energy: -334.889 where: short stacking energy: -164.415 Base-Backbone interact. energy: 1.068 local terms energy: -194.553673 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -24.866 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -390.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.528555 (E_RNA) where: Base-Base interactions energy: -232.276 where: short stacking energy: -113.726 Base-Backbone interact. energy: 0.338 local terms energy: -158.590721 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -325.070777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.070777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.070777 (E_RNA) where: Base-Base interactions energy: -162.563 where: short stacking energy: -103.251 Base-Backbone interact. energy: 1.510 local terms energy: -164.017154 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -216.404537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.404537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.404537 (E_RNA) where: Base-Base interactions energy: -79.295 where: short stacking energy: -72.102 Base-Backbone interact. energy: -1.223 local terms energy: -135.885743 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: 2.955 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: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -921.750571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.750571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.750571 (E_RNA) where: Base-Base interactions energy: -639.722 where: short stacking energy: -266.998 Base-Backbone interact. energy: -0.387 local terms energy: -281.641055 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -46.748 tors. eta vs tors. theta energy: -77.620 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -894.924701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.924701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.924701 (E_RNA) where: Base-Base interactions energy: -630.025 where: short stacking energy: -265.268 Base-Backbone interact. energy: -1.774 local terms energy: -263.126638 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -838.647100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.647100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.647100 (E_RNA) where: Base-Base interactions energy: -579.927 where: short stacking energy: -254.838 Base-Backbone interact. energy: -1.006 local terms energy: -257.714026 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -756.317654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.317654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.317654 (E_RNA) where: Base-Base interactions energy: -504.896 where: short stacking energy: -234.092 Base-Backbone interact. energy: -1.258 local terms energy: -250.163895 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -707.293140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.293140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.293140 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -213.331 Base-Backbone interact. energy: -0.021 local terms energy: -244.689418 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -61.557 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -702.718401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.718401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.718401 (E_RNA) where: Base-Base interactions energy: -474.835 where: short stacking energy: -203.322 Base-Backbone interact. energy: -0.433 local terms energy: -227.450676 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -530.646023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.646023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.646023 (E_RNA) where: Base-Base interactions energy: -352.436 where: short stacking energy: -157.466 Base-Backbone interact. energy: 0.228 local terms energy: -178.437840 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -359.298037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.298037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.298037 (E_RNA) where: Base-Base interactions energy: -184.352 where: short stacking energy: -102.133 Base-Backbone interact. energy: -1.358 local terms energy: -173.588023 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -25.961 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: 409 Temperature: 1.300000 Total energy: -316.599537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.599537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.599537 (E_RNA) where: Base-Base interactions energy: -177.057 where: short stacking energy: -96.895 Base-Backbone interact. energy: 0.021 local terms energy: -139.563138 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -217.348927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.348927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.348927 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.708 local terms energy: -151.379220 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -921.206819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.206819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.206819 (E_RNA) where: Base-Base interactions energy: -653.565 where: short stacking energy: -271.320 Base-Backbone interact. energy: -1.049 local terms energy: -266.592523 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -76.592 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: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -899.312345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.312345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.312345 (E_RNA) where: Base-Base interactions energy: -617.653 where: short stacking energy: -257.975 Base-Backbone interact. energy: 0.380 local terms energy: -282.039586 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -81.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -843.809448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.809448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.809448 (E_RNA) where: Base-Base interactions energy: -595.682 where: short stacking energy: -269.012 Base-Backbone interact. energy: -0.852 local terms energy: -247.275999 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -77.187 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: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -761.007438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.007438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.007438 (E_RNA) where: Base-Base interactions energy: -501.731 where: short stacking energy: -242.816 Base-Backbone interact. energy: -0.984 local terms energy: -258.292764 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -67.930 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -713.784253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.784253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.784253 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -210.439 Base-Backbone interact. energy: -0.365 local terms energy: -230.927714 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -56.745 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: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -706.734646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.734646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.734646 (E_RNA) where: Base-Base interactions energy: -468.853 where: short stacking energy: -192.312 Base-Backbone interact. energy: -0.476 local terms energy: -237.405293 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -32.763 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: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -513.682098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.682098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682098 (E_RNA) where: Base-Base interactions energy: -335.865 where: short stacking energy: -153.007 Base-Backbone interact. energy: 0.972 local terms energy: -178.789766 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -394.995568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.995568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.995568 (E_RNA) where: Base-Base interactions energy: -219.150 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.184 local terms energy: -175.660661 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -333.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.831961 (E_RNA) where: Base-Base interactions energy: -176.015 where: short stacking energy: -87.889 Base-Backbone interact. energy: 1.228 local terms energy: -159.044937 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -217.064500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.064500 (E_RNA) where: Base-Base interactions energy: -81.478 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.270 local terms energy: -135.316082 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: 3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -914.300936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.300936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.300936 (E_RNA) where: Base-Base interactions energy: -646.997 where: short stacking energy: -270.366 Base-Backbone interact. energy: -0.312 local terms energy: -266.992720 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -868.692118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.692118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.692118 (E_RNA) where: Base-Base interactions energy: -604.757 where: short stacking energy: -251.738 Base-Backbone interact. energy: -1.091 local terms energy: -262.843380 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -841.579257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.579257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.579257 (E_RNA) where: Base-Base interactions energy: -572.710 where: short stacking energy: -262.833 Base-Backbone interact. energy: -0.787 local terms energy: -268.081845 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -79.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -743.380014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.380014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.380014 (E_RNA) where: Base-Base interactions energy: -483.883 where: short stacking energy: -222.972 Base-Backbone interact. energy: 0.600 local terms energy: -260.097531 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -717.818317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.818317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.818317 (E_RNA) where: Base-Base interactions energy: -473.936 where: short stacking energy: -214.943 Base-Backbone interact. energy: -0.372 local terms energy: -243.510850 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -67.774 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: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -692.711249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.711249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.711249 (E_RNA) where: Base-Base interactions energy: -457.916 where: short stacking energy: -206.718 Base-Backbone interact. energy: 0.057 local terms energy: -234.852990 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -462.086357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.086357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.086357 (E_RNA) where: Base-Base interactions energy: -282.046 where: short stacking energy: -134.508 Base-Backbone interact. energy: 2.247 local terms energy: -182.286864 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -389.430640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.430640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.430640 (E_RNA) where: Base-Base interactions energy: -213.573 where: short stacking energy: -124.023 Base-Backbone interact. energy: 3.920 local terms energy: -179.777714 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -308.043449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.043449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.043449 (E_RNA) where: Base-Base interactions energy: -162.028 where: short stacking energy: -95.090 Base-Backbone interact. energy: 1.231 local terms energy: -147.247062 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -220.647940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.647940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.647940 (E_RNA) where: Base-Base interactions energy: -86.549 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.780 local terms energy: -133.318190 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: 7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -925.922039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.922039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.922039 (E_RNA) where: Base-Base interactions energy: -635.447 where: short stacking energy: -266.755 Base-Backbone interact. energy: -1.408 local terms energy: -289.067782 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -78.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -886.581461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.581461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.581461 (E_RNA) where: Base-Base interactions energy: -627.407 where: short stacking energy: -244.488 Base-Backbone interact. energy: 2.108 local terms energy: -261.282283 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -792.812941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.812941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.812941 (E_RNA) where: Base-Base interactions energy: -537.230 where: short stacking energy: -266.029 Base-Backbone interact. energy: -0.126 local terms energy: -255.456664 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -811.226797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.226797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.226797 (E_RNA) where: Base-Base interactions energy: -542.939 where: short stacking energy: -246.127 Base-Backbone interact. energy: -0.630 local terms energy: -267.658436 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -702.300119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.300119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.300119 (E_RNA) where: Base-Base interactions energy: -469.661 where: short stacking energy: -198.396 Base-Backbone interact. energy: 0.170 local terms energy: -232.808921 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -690.839745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.839745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.839745 (E_RNA) where: Base-Base interactions energy: -461.664 where: short stacking energy: -205.308 Base-Backbone interact. energy: 0.407 local terms energy: -229.582618 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -456.139355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.139355 (E_RNA) where: Base-Base interactions energy: -267.700 where: short stacking energy: -132.350 Base-Backbone interact. energy: -0.650 local terms energy: -187.789236 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -27.090 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -377.907316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.907316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.907316 (E_RNA) where: Base-Base interactions energy: -188.617 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.814 local terms energy: -188.475513 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -229.677837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677837 (E_RNA) where: Base-Base interactions energy: -90.836 where: short stacking energy: -76.498 Base-Backbone interact. energy: -1.578 local terms energy: -137.263594 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -295.472234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.472234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.472234 (E_RNA) where: Base-Base interactions energy: -135.721 where: short stacking energy: -80.577 Base-Backbone interact. energy: 0.587 local terms energy: -160.338585 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -38.513 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -911.942091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.942091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.942091 (E_RNA) where: Base-Base interactions energy: -638.450 where: short stacking energy: -268.617 Base-Backbone interact. energy: -1.548 local terms energy: -271.943750 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -74.878 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -882.351257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.351257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.351257 (E_RNA) where: Base-Base interactions energy: -606.373 where: short stacking energy: -254.103 Base-Backbone interact. energy: -3.070 local terms energy: -272.907500 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -64.307 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -81.160 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -786.811447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.811447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.811447 (E_RNA) where: Base-Base interactions energy: -532.511 where: short stacking energy: -240.603 Base-Backbone interact. energy: 2.706 local terms energy: -257.006732 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -71.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -794.079138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.079138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.079138 (E_RNA) where: Base-Base interactions energy: -537.662 where: short stacking energy: -247.968 Base-Backbone interact. energy: -1.306 local terms energy: -255.111292 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -723.128036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.128036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.128036 (E_RNA) where: Base-Base interactions energy: -482.656 where: short stacking energy: -207.997 Base-Backbone interact. energy: -0.222 local terms energy: -240.250891 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -712.820513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.820513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.820513 (E_RNA) where: Base-Base interactions energy: -483.382 where: short stacking energy: -206.262 Base-Backbone interact. energy: 2.775 local terms energy: -232.213537 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -460.008910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.008910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.008910 (E_RNA) where: Base-Base interactions energy: -283.468 where: short stacking energy: -132.829 Base-Backbone interact. energy: 1.206 local terms energy: -177.746848 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -363.663990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.663990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.663990 (E_RNA) where: Base-Base interactions energy: -183.038 where: short stacking energy: -89.209 Base-Backbone interact. energy: 1.250 local terms energy: -181.876271 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -245.867575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.867575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.867575 (E_RNA) where: Base-Base interactions energy: -85.595 where: short stacking energy: -82.489 Base-Backbone interact. energy: -1.020 local terms energy: -159.251755 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -293.811968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.811968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.811968 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -89.029 Base-Backbone interact. energy: -1.003 local terms energy: -128.532462 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -898.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.361986 (E_RNA) where: Base-Base interactions energy: -642.727 where: short stacking energy: -265.413 Base-Backbone interact. energy: -1.254 local terms energy: -254.381486 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -69.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -899.699256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.699256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.699256 (E_RNA) where: Base-Base interactions energy: -624.698 where: short stacking energy: -255.733 Base-Backbone interact. energy: -1.662 local terms energy: -273.340037 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -73.702 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -786.498597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.498597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.498597 (E_RNA) where: Base-Base interactions energy: -527.302 where: short stacking energy: -231.190 Base-Backbone interact. energy: -1.002 local terms energy: -258.194382 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -762.518830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.518830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.518830 (E_RNA) where: Base-Base interactions energy: -511.112 where: short stacking energy: -244.977 Base-Backbone interact. energy: 0.027 local terms energy: -251.434241 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -71.119 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -718.839153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.839153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.839153 (E_RNA) where: Base-Base interactions energy: -484.118 where: short stacking energy: -204.896 Base-Backbone interact. energy: -1.603 local terms energy: -233.118524 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -63.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -692.949510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.949510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.949510 (E_RNA) where: Base-Base interactions energy: -467.553 where: short stacking energy: -201.267 Base-Backbone interact. energy: -0.299 local terms energy: -225.097570 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -479.859637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.859637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.859637 (E_RNA) where: Base-Base interactions energy: -294.719 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.348 local terms energy: -184.792820 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -405.795589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.795589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.795589 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -117.108 Base-Backbone interact. energy: 0.070 local terms energy: -175.328666 where: bonds (distance) C4'-P energy: -40.345 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -261.831079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.831079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.831079 (E_RNA) where: Base-Base interactions energy: -123.605 where: short stacking energy: -64.758 Base-Backbone interact. energy: -0.636 local terms energy: -137.590227 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: 3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -225.263704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.263704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.263704 (E_RNA) where: Base-Base interactions energy: -111.350 where: short stacking energy: -78.528 Base-Backbone interact. energy: 1.883 local terms energy: -115.796695 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: 4.845 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -918.825224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.825224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.825224 (E_RNA) where: Base-Base interactions energy: -640.575 where: short stacking energy: -270.035 Base-Backbone interact. energy: -0.842 local terms energy: -277.408249 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -76.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -903.039336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.039336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.039336 (E_RNA) where: Base-Base interactions energy: -632.082 where: short stacking energy: -257.926 Base-Backbone interact. energy: -1.215 local terms energy: -269.742641 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -794.923568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.923568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.923568 (E_RNA) where: Base-Base interactions energy: -530.699 where: short stacking energy: -232.560 Base-Backbone interact. energy: -0.624 local terms energy: -263.600222 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -75.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -767.608843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.608843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.608843 (E_RNA) where: Base-Base interactions energy: -517.190 where: short stacking energy: -230.247 Base-Backbone interact. energy: -0.462 local terms energy: -249.957435 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -760.634482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.634482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.634482 (E_RNA) where: Base-Base interactions energy: -505.679 where: short stacking energy: -236.369 Base-Backbone interact. energy: -1.233 local terms energy: -253.722487 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -59.542 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -704.520433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.520433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.520433 (E_RNA) where: Base-Base interactions energy: -490.675 where: short stacking energy: -221.495 Base-Backbone interact. energy: -0.833 local terms energy: -213.012233 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -60.194 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -544.036119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.036119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036119 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -173.728 Base-Backbone interact. energy: 0.077 local terms energy: -178.266199 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -415.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.778239 (E_RNA) where: Base-Base interactions energy: -241.578 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.791 local terms energy: -173.409024 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -22.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -235.030026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.030026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030026 (E_RNA) where: Base-Base interactions energy: -85.422 where: short stacking energy: -71.880 Base-Backbone interact. energy: -2.319 local terms energy: -147.288274 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -1.297 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -233.494240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.494240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.494240 (E_RNA) where: Base-Base interactions energy: -93.374 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.635 local terms energy: -139.484862 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -924.735487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.735487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.735487 (E_RNA) where: Base-Base interactions energy: -657.966 where: short stacking energy: -269.496 Base-Backbone interact. energy: 1.036 local terms energy: -267.805170 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -901.232254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.232254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.232254 (E_RNA) where: Base-Base interactions energy: -636.372 where: short stacking energy: -259.966 Base-Backbone interact. energy: -1.142 local terms energy: -263.718373 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -799.697930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.697930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.697930 (E_RNA) where: Base-Base interactions energy: -545.617 where: short stacking energy: -241.709 Base-Backbone interact. energy: -0.830 local terms energy: -253.251071 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -56.459 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -754.308484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.308484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.308484 (E_RNA) where: Base-Base interactions energy: -500.389 where: short stacking energy: -220.304 Base-Backbone interact. energy: 1.630 local terms energy: -255.549731 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -63.574 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: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -734.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.610234 (E_RNA) where: Base-Base interactions energy: -485.964 where: short stacking energy: -220.317 Base-Backbone interact. energy: 0.100 local terms energy: -248.746028 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -712.289574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.289574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.289574 (E_RNA) where: Base-Base interactions energy: -470.523 where: short stacking energy: -217.088 Base-Backbone interact. energy: 0.325 local terms energy: -242.091130 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -67.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -536.183309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.183309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.183309 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -153.417 Base-Backbone interact. energy: -2.021 local terms energy: -189.893596 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -28.240 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -450.523793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.523793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.523793 (E_RNA) where: Base-Base interactions energy: -245.642 where: short stacking energy: -137.509 Base-Backbone interact. energy: 2.359 local terms energy: -207.240819 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -221.635289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.635289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.635289 (E_RNA) where: Base-Base interactions energy: -100.021 where: short stacking energy: -79.804 Base-Backbone interact. energy: 0.438 local terms energy: -122.051561 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: 6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -215.772026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.772026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772026 (E_RNA) where: Base-Base interactions energy: -82.407 where: short stacking energy: -60.931 Base-Backbone interact. energy: 0.020 local terms energy: -133.385110 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: 10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -935.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.460318 (E_RNA) where: Base-Base interactions energy: -657.911 where: short stacking energy: -285.385 Base-Backbone interact. energy: -1.862 local terms energy: -275.687318 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -78.405 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: 417 Temperature: 0.950000 Total energy: -885.870791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.870791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.870791 (E_RNA) where: Base-Base interactions energy: -626.853 where: short stacking energy: -242.723 Base-Backbone interact. energy: -0.907 local terms energy: -258.111018 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -822.777861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.777861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.777861 (E_RNA) where: Base-Base interactions energy: -556.865 where: short stacking energy: -245.524 Base-Backbone interact. energy: -0.214 local terms energy: -265.698827 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -77.617 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -773.641827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.641827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.641827 (E_RNA) where: Base-Base interactions energy: -504.969 where: short stacking energy: -232.068 Base-Backbone interact. energy: -0.802 local terms energy: -267.870682 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -81.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -709.513762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.513762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.513762 (E_RNA) where: Base-Base interactions energy: -480.814 where: short stacking energy: -226.814 Base-Backbone interact. energy: 0.549 local terms energy: -229.248523 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -721.461409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.461409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.461409 (E_RNA) where: Base-Base interactions energy: -500.046 where: short stacking energy: -216.337 Base-Backbone interact. energy: -0.480 local terms energy: -220.935819 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -53.006 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -544.669054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.669054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.669054 (E_RNA) where: Base-Base interactions energy: -352.409 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.987 local terms energy: -191.272259 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -418.536128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.536128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.536128 (E_RNA) where: Base-Base interactions energy: -228.434 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.428 local terms energy: -189.674683 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -218.494934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.494934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.494934 (E_RNA) where: Base-Base interactions energy: -99.720 where: short stacking energy: -65.588 Base-Backbone interact. energy: 2.796 local terms energy: -121.571051 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: 9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -219.813175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.813175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.813175 (E_RNA) where: Base-Base interactions energy: -88.078 where: short stacking energy: -64.082 Base-Backbone interact. energy: 0.304 local terms energy: -132.039209 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: 6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -922.606725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.606725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.606725 (E_RNA) where: Base-Base interactions energy: -649.036 where: short stacking energy: -271.041 Base-Backbone interact. energy: -0.668 local terms energy: -272.903236 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -80.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -863.309220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.309220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.309220 (E_RNA) where: Base-Base interactions energy: -607.415 where: short stacking energy: -262.139 Base-Backbone interact. energy: -0.894 local terms energy: -255.000467 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -73.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -822.131335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.131335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.131335 (E_RNA) where: Base-Base interactions energy: -566.497 where: short stacking energy: -241.814 Base-Backbone interact. energy: -1.318 local terms energy: -254.316703 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -738.649349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.649349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.649349 (E_RNA) where: Base-Base interactions energy: -500.624 where: short stacking energy: -222.325 Base-Backbone interact. energy: 1.572 local terms energy: -239.598215 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -736.209243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.209243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.209243 (E_RNA) where: Base-Base interactions energy: -505.272 where: short stacking energy: -230.381 Base-Backbone interact. energy: 0.753 local terms energy: -231.690598 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -64.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -721.550471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.550471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.550471 (E_RNA) where: Base-Base interactions energy: -491.036 where: short stacking energy: -227.602 Base-Backbone interact. energy: -0.941 local terms energy: -229.572859 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -550.133004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.133004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.133004 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -162.744 Base-Backbone interact. energy: -5.266 local terms energy: -207.921424 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -34.921 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -424.221275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.221275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.221275 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -137.324 Base-Backbone interact. energy: 0.502 local terms energy: -170.229308 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -240.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.452006 (E_RNA) where: Base-Base interactions energy: -103.133 where: short stacking energy: -101.475 Base-Backbone interact. energy: -1.273 local terms energy: -136.046869 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -4.085 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -228.910013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.910013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.910013 (E_RNA) where: Base-Base interactions energy: -102.813 where: short stacking energy: -69.570 Base-Backbone interact. energy: 0.565 local terms energy: -126.661908 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: 13.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -934.823829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.823829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.823829 (E_RNA) where: Base-Base interactions energy: -659.762 where: short stacking energy: -280.605 Base-Backbone interact. energy: -0.453 local terms energy: -274.608585 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -894.058730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.058730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.058730 (E_RNA) where: Base-Base interactions energy: -619.210 where: short stacking energy: -253.583 Base-Backbone interact. energy: 0.355 local terms energy: -275.204315 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -812.079135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.079135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.079135 (E_RNA) where: Base-Base interactions energy: -547.257 where: short stacking energy: -230.802 Base-Backbone interact. energy: -2.201 local terms energy: -262.621490 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -733.380449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.380449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.380449 (E_RNA) where: Base-Base interactions energy: -508.775 where: short stacking energy: -212.603 Base-Backbone interact. energy: -1.021 local terms energy: -223.583992 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -30.066 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -744.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.770113 (E_RNA) where: Base-Base interactions energy: -502.309 where: short stacking energy: -235.108 Base-Backbone interact. energy: -0.240 local terms energy: -242.221071 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -68.433 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -725.944959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.944959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.944959 (E_RNA) where: Base-Base interactions energy: -489.408 where: short stacking energy: -226.382 Base-Backbone interact. energy: 1.461 local terms energy: -237.998630 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -525.191314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191314 (E_RNA) where: Base-Base interactions energy: -325.992 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.726 local terms energy: -198.473359 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -409.432214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.432214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.432214 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -107.399 Base-Backbone interact. energy: -0.813 local terms energy: -173.766938 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -18.994 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -265.126445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.126445 (E_RNA) where: Base-Base interactions energy: -129.612 where: short stacking energy: -70.823 Base-Backbone interact. energy: -1.123 local terms energy: -134.391211 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -223.604531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.604531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.604531 (E_RNA) where: Base-Base interactions energy: -88.996 where: short stacking energy: -60.959 Base-Backbone interact. energy: 2.776 local terms energy: -137.384898 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: 12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -929.889542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.889542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.889542 (E_RNA) where: Base-Base interactions energy: -639.312 where: short stacking energy: -264.732 Base-Backbone interact. energy: -0.120 local terms energy: -290.457258 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -82.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -889.351429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.351429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.351429 (E_RNA) where: Base-Base interactions energy: -619.804 where: short stacking energy: -267.070 Base-Backbone interact. energy: -0.526 local terms energy: -269.021500 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -80.954 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: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -819.159028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.159028 (E_RNA) where: Base-Base interactions energy: -554.825 where: short stacking energy: -244.028 Base-Backbone interact. energy: -0.927 local terms energy: -263.407080 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -72.592 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -761.590022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.590022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.590022 (E_RNA) where: Base-Base interactions energy: -512.188 where: short stacking energy: -227.568 Base-Backbone interact. energy: 0.113 local terms energy: -249.515831 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -69.999 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -768.894071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.894071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.894071 (E_RNA) where: Base-Base interactions energy: -514.475 where: short stacking energy: -240.171 Base-Backbone interact. energy: -0.466 local terms energy: -253.952889 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -68.984 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: 420 Temperature: 1.150000 Total energy: -710.042859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.042859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.042859 (E_RNA) where: Base-Base interactions energy: -474.326 where: short stacking energy: -210.860 Base-Backbone interact. energy: -0.083 local terms energy: -235.634575 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -541.919129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919129 (E_RNA) where: Base-Base interactions energy: -342.342 where: short stacking energy: -133.298 Base-Backbone interact. energy: 0.535 local terms energy: -200.112306 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -436.923678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.923678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.923678 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -118.176 Base-Backbone interact. energy: 3.106 local terms energy: -173.462515 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -26.810 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -277.151533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.151533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.151533 (E_RNA) where: Base-Base interactions energy: -139.457 where: short stacking energy: -100.219 Base-Backbone interact. energy: 2.997 local terms energy: -140.690797 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -11.185 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -220.524572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.524572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.524572 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -50.947 Base-Backbone interact. energy: 2.846 local terms energy: -156.580814 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: 4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -934.182439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.182439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.182439 (E_RNA) where: Base-Base interactions energy: -652.944 where: short stacking energy: -279.942 Base-Backbone interact. energy: -0.661 local terms energy: -280.577574 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -882.933593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.933593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.933593 (E_RNA) where: Base-Base interactions energy: -624.417 where: short stacking energy: -254.328 Base-Backbone interact. energy: -0.607 local terms energy: -257.909284 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -54.043 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -78.699 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: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -806.190322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.190322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.190322 (E_RNA) where: Base-Base interactions energy: -536.872 where: short stacking energy: -238.528 Base-Backbone interact. energy: -0.175 local terms energy: -269.143894 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -75.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -748.436131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.436131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.436131 (E_RNA) where: Base-Base interactions energy: -499.326 where: short stacking energy: -224.552 Base-Backbone interact. energy: -0.194 local terms energy: -248.916198 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -68.573 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -743.885329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.885329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.885329 (E_RNA) where: Base-Base interactions energy: -490.790 where: short stacking energy: -232.438 Base-Backbone interact. energy: -0.836 local terms energy: -252.259411 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -699.131515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.131515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.131515 (E_RNA) where: Base-Base interactions energy: -475.581 where: short stacking energy: -211.327 Base-Backbone interact. energy: -1.252 local terms energy: -222.298520 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -66.250 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -473.450564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.450564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.450564 (E_RNA) where: Base-Base interactions energy: -280.027 where: short stacking energy: -152.305 Base-Backbone interact. energy: 5.206 local terms energy: -198.629467 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -33.843 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -443.410475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.410475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.410475 (E_RNA) where: Base-Base interactions energy: -254.933 where: short stacking energy: -125.417 Base-Backbone interact. energy: -0.920 local terms energy: -187.557730 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -28.553 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: 421 Temperature: 1.300000 Total energy: -244.297367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.297367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.297367 (E_RNA) where: Base-Base interactions energy: -90.551 where: short stacking energy: -85.342 Base-Backbone interact. energy: -1.300 local terms energy: -152.446357 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -217.008307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.008307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.008307 (E_RNA) where: Base-Base interactions energy: -73.199 where: short stacking energy: -52.766 Base-Backbone interact. energy: -0.763 local terms energy: -143.046461 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: 10.913 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -945.363363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.363363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.363363 (E_RNA) where: Base-Base interactions energy: -658.493 where: short stacking energy: -291.070 Base-Backbone interact. energy: -0.378 local terms energy: -286.493169 where: bonds (distance) C4'-P energy: -53.439 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -85.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -895.577231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.577231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.577231 (E_RNA) where: Base-Base interactions energy: -638.400 where: short stacking energy: -272.437 Base-Backbone interact. energy: 1.638 local terms energy: -258.815067 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -79.918 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -821.171171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.171171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.171171 (E_RNA) where: Base-Base interactions energy: -553.589 where: short stacking energy: -251.263 Base-Backbone interact. energy: -0.236 local terms energy: -267.346279 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -73.314 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -753.361568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.361568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.361568 (E_RNA) where: Base-Base interactions energy: -500.809 where: short stacking energy: -211.583 Base-Backbone interact. energy: -0.215 local terms energy: -252.337265 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -69.979 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -740.826064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.826064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.826064 (E_RNA) where: Base-Base interactions energy: -509.698 where: short stacking energy: -210.403 Base-Backbone interact. energy: 1.045 local terms energy: -232.173039 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -37.807 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: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -724.516418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.516418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.516418 (E_RNA) where: Base-Base interactions energy: -483.780 where: short stacking energy: -215.348 Base-Backbone interact. energy: -0.386 local terms energy: -240.350296 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -454.251348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.251348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.251348 (E_RNA) where: Base-Base interactions energy: -273.201 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.996 local terms energy: -180.054803 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -27.829 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -435.289610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.289610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.289610 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.056 local terms energy: -185.191826 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -23.166 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -234.886945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.886945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886945 (E_RNA) where: Base-Base interactions energy: -89.182 where: short stacking energy: -78.515 Base-Backbone interact. energy: 3.522 local terms energy: -149.226453 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -204.626659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.626659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.626659 (E_RNA) where: Base-Base interactions energy: -81.494 where: short stacking energy: -58.652 Base-Backbone interact. energy: 1.293 local terms energy: -124.425879 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: 11.299 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -927.738834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.738834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.738834 (E_RNA) where: Base-Base interactions energy: -656.256 where: short stacking energy: -284.287 Base-Backbone interact. energy: -0.816 local terms energy: -270.666610 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -78.881 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -907.934502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.934502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.934502 (E_RNA) where: Base-Base interactions energy: -630.056 where: short stacking energy: -258.608 Base-Backbone interact. energy: -0.746 local terms energy: -277.132004 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -77.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -826.840841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.840841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.840841 (E_RNA) where: Base-Base interactions energy: -553.307 where: short stacking energy: -259.113 Base-Backbone interact. energy: -0.872 local terms energy: -272.662054 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -55.081 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -72.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -764.317055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.317055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.317055 (E_RNA) where: Base-Base interactions energy: -509.955 where: short stacking energy: -217.049 Base-Backbone interact. energy: -0.871 local terms energy: -253.491097 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -764.524662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.524662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.524662 (E_RNA) where: Base-Base interactions energy: -510.798 where: short stacking energy: -237.898 Base-Backbone interact. energy: -0.014 local terms energy: -253.713064 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -72.666 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: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -710.594633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.594633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.594633 (E_RNA) where: Base-Base interactions energy: -478.188 where: short stacking energy: -221.653 Base-Backbone interact. energy: -0.144 local terms energy: -232.262762 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -66.509 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: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -477.051233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051233 (E_RNA) where: Base-Base interactions energy: -277.509 where: short stacking energy: -123.440 Base-Backbone interact. energy: -2.115 local terms energy: -197.427357 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -452.407041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.407041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.407041 (E_RNA) where: Base-Base interactions energy: -283.477 where: short stacking energy: -151.522 Base-Backbone interact. energy: 1.264 local terms energy: -170.193763 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -265.325533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.325533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.325533 (E_RNA) where: Base-Base interactions energy: -115.876 where: short stacking energy: -85.799 Base-Backbone interact. energy: -0.700 local terms energy: -148.749972 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -211.419603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.419603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.419603 (E_RNA) where: Base-Base interactions energy: -67.204 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.929 local terms energy: -143.286376 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: 8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -928.987697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.987697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.987697 (E_RNA) where: Base-Base interactions energy: -654.160 where: short stacking energy: -272.885 Base-Backbone interact. energy: -0.723 local terms energy: -274.104440 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -80.391 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: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -910.301585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.301585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.301585 (E_RNA) where: Base-Base interactions energy: -640.967 where: short stacking energy: -286.113 Base-Backbone interact. energy: -0.462 local terms energy: -268.873278 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -830.478382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.478382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.478382 (E_RNA) where: Base-Base interactions energy: -561.629 where: short stacking energy: -254.036 Base-Backbone interact. energy: -1.798 local terms energy: -267.051820 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -76.403 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -779.108015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.108015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.108015 (E_RNA) where: Base-Base interactions energy: -515.445 where: short stacking energy: -237.746 Base-Backbone interact. energy: -0.347 local terms energy: -263.316874 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -755.568217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.568217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.568217 (E_RNA) where: Base-Base interactions energy: -527.468 where: short stacking energy: -229.524 Base-Backbone interact. energy: 0.776 local terms energy: -228.875927 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -68.530 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: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -716.408820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.408820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.408820 (E_RNA) where: Base-Base interactions energy: -478.742 where: short stacking energy: -218.339 Base-Backbone interact. energy: -0.173 local terms energy: -237.493718 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -448.288684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.288684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.288684 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -134.935 Base-Backbone interact. energy: -1.415 local terms energy: -192.683711 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -439.629365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.629365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.629365 (E_RNA) where: Base-Base interactions energy: -274.755 where: short stacking energy: -132.786 Base-Backbone interact. energy: -1.923 local terms energy: -162.951292 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -235.727194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.727194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.727194 (E_RNA) where: Base-Base interactions energy: -83.416 where: short stacking energy: -81.164 Base-Backbone interact. energy: 1.142 local terms energy: -153.453186 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -11.038 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -257.868978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.868978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.868978 (E_RNA) where: Base-Base interactions energy: -140.234 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.630 local terms energy: -117.005277 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: 4.408 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -922.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.227886 (E_RNA) where: Base-Base interactions energy: -645.935 where: short stacking energy: -276.314 Base-Backbone interact. energy: 0.758 local terms energy: -277.051229 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -892.210194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.210194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.210194 (E_RNA) where: Base-Base interactions energy: -624.495 where: short stacking energy: -268.007 Base-Backbone interact. energy: -0.561 local terms energy: -267.154192 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -60.754 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -77.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -823.737296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.737296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.737296 (E_RNA) where: Base-Base interactions energy: -541.682 where: short stacking energy: -243.881 Base-Backbone interact. energy: -0.497 local terms energy: -281.558802 where: bonds (distance) C4'-P energy: -56.715 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -75.558 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -747.082759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.082759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.082759 (E_RNA) where: Base-Base interactions energy: -518.036 where: short stacking energy: -219.266 Base-Backbone interact. energy: -0.896 local terms energy: -228.151461 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -743.743449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.743449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.743449 (E_RNA) where: Base-Base interactions energy: -501.315 where: short stacking energy: -217.037 Base-Backbone interact. energy: -0.202 local terms energy: -242.225858 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -70.230 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -729.439509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.439509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.439509 (E_RNA) where: Base-Base interactions energy: -501.734 where: short stacking energy: -228.894 Base-Backbone interact. energy: -0.785 local terms energy: -226.919986 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -455.813253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.813253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.813253 (E_RNA) where: Base-Base interactions energy: -271.083 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.832 local terms energy: -183.898077 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -433.541804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.541804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.541804 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.499 local terms energy: -173.905873 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -20.166 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: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -242.831360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.831360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.831360 (E_RNA) where: Base-Base interactions energy: -88.593 where: short stacking energy: -60.017 Base-Backbone interact. energy: -0.449 local terms energy: -153.788922 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -23.483 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -235.817917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.817917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.817917 (E_RNA) where: Base-Base interactions energy: -85.521 where: short stacking energy: -56.330 Base-Backbone interact. energy: -0.722 local terms energy: -149.574476 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: 5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -923.111550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.111550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.111550 (E_RNA) where: Base-Base interactions energy: -647.302 where: short stacking energy: -280.865 Base-Backbone interact. energy: -0.448 local terms energy: -275.361436 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -85.267 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -870.596709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.596709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.596709 (E_RNA) where: Base-Base interactions energy: -611.624 where: short stacking energy: -266.302 Base-Backbone interact. energy: -2.191 local terms energy: -256.782148 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -69.651 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -842.842723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.842723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.842723 (E_RNA) where: Base-Base interactions energy: -582.194 where: short stacking energy: -257.522 Base-Backbone interact. energy: 1.071 local terms energy: -261.720552 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -67.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -750.986466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.986466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.986466 (E_RNA) where: Base-Base interactions energy: -497.810 where: short stacking energy: -222.684 Base-Backbone interact. energy: -1.771 local terms energy: -251.404582 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -722.587355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.587355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.587355 (E_RNA) where: Base-Base interactions energy: -491.806 where: short stacking energy: -230.803 Base-Backbone interact. energy: -0.635 local terms energy: -230.147141 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -727.340103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.340103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.340103 (E_RNA) where: Base-Base interactions energy: -492.155 where: short stacking energy: -203.980 Base-Backbone interact. energy: -1.217 local terms energy: -233.967829 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -66.992 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -487.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.380464 (E_RNA) where: Base-Base interactions energy: -298.263 where: short stacking energy: -131.418 Base-Backbone interact. energy: 0.472 local terms energy: -189.590149 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -24.934 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -446.243335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.243335 (E_RNA) where: Base-Base interactions energy: -262.896 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.420 local terms energy: -182.926617 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -37.348 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: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -249.609986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.609986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.609986 (E_RNA) where: Base-Base interactions energy: -113.318 where: short stacking energy: -68.865 Base-Backbone interact. energy: -0.504 local terms energy: -135.787750 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -243.119714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.119714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.119714 (E_RNA) where: Base-Base interactions energy: -83.120 where: short stacking energy: -68.041 Base-Backbone interact. energy: 1.191 local terms energy: -161.190620 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -13.889 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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -934.820650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.820650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.820650 (E_RNA) where: Base-Base interactions energy: -646.474 where: short stacking energy: -279.416 Base-Backbone interact. energy: -0.438 local terms energy: -287.909495 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -86.876 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -880.613505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.613505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.613505 (E_RNA) where: Base-Base interactions energy: -617.178 where: short stacking energy: -258.350 Base-Backbone interact. energy: -0.635 local terms energy: -262.799786 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -74.416 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -822.664170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.664170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.664170 (E_RNA) where: Base-Base interactions energy: -560.899 where: short stacking energy: -253.827 Base-Backbone interact. energy: -1.071 local terms energy: -260.693729 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -79.313 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -787.501991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.501991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.501991 (E_RNA) where: Base-Base interactions energy: -528.876 where: short stacking energy: -217.253 Base-Backbone interact. energy: -0.770 local terms energy: -257.855837 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -74.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -738.360621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.360621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.360621 (E_RNA) where: Base-Base interactions energy: -490.809 where: short stacking energy: -225.770 Base-Backbone interact. energy: 0.717 local terms energy: -248.268916 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -711.272862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.272862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.272862 (E_RNA) where: Base-Base interactions energy: -470.634 where: short stacking energy: -202.688 Base-Backbone interact. energy: 1.348 local terms energy: -241.987554 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -491.310270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.310270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310270 (E_RNA) where: Base-Base interactions energy: -299.183 where: short stacking energy: -136.995 Base-Backbone interact. energy: -1.498 local terms energy: -190.629746 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -31.850 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -407.516861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.516861 (E_RNA) where: Base-Base interactions energy: -234.220 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.528 local terms energy: -172.768854 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -245.683078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.683078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.683078 (E_RNA) where: Base-Base interactions energy: -89.889 where: short stacking energy: -60.324 Base-Backbone interact. energy: 0.236 local terms energy: -156.030317 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: 9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -226.525482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.525482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.525482 (E_RNA) where: Base-Base interactions energy: -81.288 where: short stacking energy: -50.387 Base-Backbone interact. energy: 3.068 local terms energy: -148.305203 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -3.625 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: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -934.358372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.358372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.358372 (E_RNA) where: Base-Base interactions energy: -653.468 where: short stacking energy: -284.647 Base-Backbone interact. energy: -0.346 local terms energy: -280.544657 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -62.987 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -89.910 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -892.299851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.299851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.299851 (E_RNA) where: Base-Base interactions energy: -619.327 where: short stacking energy: -260.256 Base-Backbone interact. energy: -1.481 local terms energy: -271.491783 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -77.406 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: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -807.831223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.831223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.831223 (E_RNA) where: Base-Base interactions energy: -532.406 where: short stacking energy: -229.762 Base-Backbone interact. energy: -2.887 local terms energy: -272.538290 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -811.594869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.594869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.594869 (E_RNA) where: Base-Base interactions energy: -556.977 where: short stacking energy: -249.456 Base-Backbone interact. energy: 0.179 local terms energy: -254.797029 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -73.908 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -736.269325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.269325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.269325 (E_RNA) where: Base-Base interactions energy: -494.633 where: short stacking energy: -215.137 Base-Backbone interact. energy: 0.058 local terms energy: -241.694198 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -698.648805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.648805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.648805 (E_RNA) where: Base-Base interactions energy: -470.070 where: short stacking energy: -196.292 Base-Backbone interact. energy: -0.753 local terms energy: -227.826090 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -25.375 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -507.150223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.150223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.150223 (E_RNA) where: Base-Base interactions energy: -326.261 where: short stacking energy: -157.408 Base-Backbone interact. energy: -1.125 local terms energy: -179.763650 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -23.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -442.635069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.635069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.635069 (E_RNA) where: Base-Base interactions energy: -263.643 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.394 local terms energy: -178.598151 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -242.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.006003 (E_RNA) where: Base-Base interactions energy: -76.600 where: short stacking energy: -70.000 Base-Backbone interact. energy: 0.284 local terms energy: -165.689884 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -225.396985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.396985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.396985 (E_RNA) where: Base-Base interactions energy: -96.330 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.399 local terms energy: -128.667659 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: 7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -936.976009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.976009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.976009 (E_RNA) where: Base-Base interactions energy: -667.040 where: short stacking energy: -285.425 Base-Backbone interact. energy: -0.123 local terms energy: -269.813877 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -85.909 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -889.433526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.433526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.433526 (E_RNA) where: Base-Base interactions energy: -617.024 where: short stacking energy: -255.255 Base-Backbone interact. energy: 1.056 local terms energy: -273.464624 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -73.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -788.431702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.431702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.431702 (E_RNA) where: Base-Base interactions energy: -533.539 where: short stacking energy: -240.263 Base-Backbone interact. energy: 1.043 local terms energy: -255.935962 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -52.352 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -808.870602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.870602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.870602 (E_RNA) where: Base-Base interactions energy: -542.995 where: short stacking energy: -241.990 Base-Backbone interact. energy: -0.299 local terms energy: -265.576783 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -74.398 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: 429 Temperature: 1.100000 Total energy: -726.683461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.683461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.683461 (E_RNA) where: Base-Base interactions energy: -499.469 where: short stacking energy: -204.783 Base-Backbone interact. energy: -0.334 local terms energy: -226.879969 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -723.050291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.050291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.050291 (E_RNA) where: Base-Base interactions energy: -476.963 where: short stacking energy: -218.167 Base-Backbone interact. energy: -0.936 local terms energy: -245.151551 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -64.075 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -508.039029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.039029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.039029 (E_RNA) where: Base-Base interactions energy: -313.059 where: short stacking energy: -146.166 Base-Backbone interact. energy: 1.278 local terms energy: -196.258365 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -33.232 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -384.335331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.335331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.335331 (E_RNA) where: Base-Base interactions energy: -212.337 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.593 local terms energy: -171.405740 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -231.781431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.781431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.781431 (E_RNA) where: Base-Base interactions energy: -94.300 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.336 local terms energy: -137.145348 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: 5.107 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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -224.052904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.052904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.052904 (E_RNA) where: Base-Base interactions energy: -80.843 where: short stacking energy: -79.052 Base-Backbone interact. energy: 0.674 local terms energy: -143.883302 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -923.730960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.730960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.730960 (E_RNA) where: Base-Base interactions energy: -643.779 where: short stacking energy: -285.708 Base-Backbone interact. energy: -0.780 local terms energy: -279.171506 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -84.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -892.658120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.658120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.658120 (E_RNA) where: Base-Base interactions energy: -610.675 where: short stacking energy: -261.994 Base-Backbone interact. energy: -1.752 local terms energy: -280.231941 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -785.787695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.787695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.787695 (E_RNA) where: Base-Base interactions energy: -519.584 where: short stacking energy: -233.648 Base-Backbone interact. energy: -0.568 local terms energy: -265.635729 where: bonds (distance) C4'-P energy: -56.035 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -68.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -798.068846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.068846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.068846 (E_RNA) where: Base-Base interactions energy: -542.883 where: short stacking energy: -224.480 Base-Backbone interact. energy: -0.491 local terms energy: -254.695485 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -66.038 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -737.262951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.262951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.262951 (E_RNA) where: Base-Base interactions energy: -488.690 where: short stacking energy: -207.737 Base-Backbone interact. energy: -2.045 local terms energy: -246.528055 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -705.749617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.749617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.749617 (E_RNA) where: Base-Base interactions energy: -481.678 where: short stacking energy: -209.611 Base-Backbone interact. energy: -0.283 local terms energy: -223.789505 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -536.262499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.262499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.262499 (E_RNA) where: Base-Base interactions energy: -333.846 where: short stacking energy: -152.345 Base-Backbone interact. energy: -1.681 local terms energy: -200.735763 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -349.844638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.844638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.844638 (E_RNA) where: Base-Base interactions energy: -212.250 where: short stacking energy: -96.365 Base-Backbone interact. energy: 0.804 local terms energy: -138.398443 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: 1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -217.030978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.030978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.030978 (E_RNA) where: Base-Base interactions energy: -72.585 where: short stacking energy: -68.342 Base-Backbone interact. energy: -2.305 local terms energy: -142.140784 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: 3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -230.810788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.810788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.810788 (E_RNA) where: Base-Base interactions energy: -112.958 where: short stacking energy: -64.061 Base-Backbone interact. energy: -1.289 local terms energy: -116.564209 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -940.764331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.764331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.764331 (E_RNA) where: Base-Base interactions energy: -648.760 where: short stacking energy: -287.296 Base-Backbone interact. energy: 3.081 local terms energy: -295.085015 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -897.533718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.533718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.533718 (E_RNA) where: Base-Base interactions energy: -618.571 where: short stacking energy: -280.718 Base-Backbone interact. energy: -0.736 local terms energy: -278.227082 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -84.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -802.385109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.385109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.385109 (E_RNA) where: Base-Base interactions energy: -546.483 where: short stacking energy: -249.869 Base-Backbone interact. energy: -0.204 local terms energy: -255.697863 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -788.011468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.011468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.011468 (E_RNA) where: Base-Base interactions energy: -549.120 where: short stacking energy: -244.846 Base-Backbone interact. energy: -1.453 local terms energy: -237.437802 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -730.327269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.327269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.327269 (E_RNA) where: Base-Base interactions energy: -498.318 where: short stacking energy: -216.508 Base-Backbone interact. energy: -0.309 local terms energy: -231.700435 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -56.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -674.424122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.424122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.424122 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -201.814 Base-Backbone interact. energy: -0.830 local terms energy: -237.838754 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -49.347 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -570.270911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270911 (E_RNA) where: Base-Base interactions energy: -360.449 where: short stacking energy: -161.325 Base-Backbone interact. energy: -1.151 local terms energy: -208.670955 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -42.493 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -362.027609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.027609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.027609 (E_RNA) where: Base-Base interactions energy: -212.673 where: short stacking energy: -123.532 Base-Backbone interact. energy: 2.101 local terms energy: -151.455293 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -234.557340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.557340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.557340 (E_RNA) where: Base-Base interactions energy: -92.512 where: short stacking energy: -74.757 Base-Backbone interact. energy: -1.764 local terms energy: -140.280532 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -223.902077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.902077 (E_RNA) where: Base-Base interactions energy: -85.785 where: short stacking energy: -80.768 Base-Backbone interact. energy: 1.943 local terms energy: -140.059694 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -22.192 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -938.029057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.029057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.029057 (E_RNA) where: Base-Base interactions energy: -645.269 where: short stacking energy: -279.772 Base-Backbone interact. energy: -1.712 local terms energy: -291.048445 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -81.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -888.210262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.210262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.210262 (E_RNA) where: Base-Base interactions energy: -614.580 where: short stacking energy: -264.391 Base-Backbone interact. energy: -0.361 local terms energy: -273.269303 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -83.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -804.183411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.183411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.183411 (E_RNA) where: Base-Base interactions energy: -548.103 where: short stacking energy: -236.709 Base-Backbone interact. energy: -0.812 local terms energy: -255.268430 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -755.853121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.853121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.853121 (E_RNA) where: Base-Base interactions energy: -507.995 where: short stacking energy: -219.579 Base-Backbone interact. energy: -0.430 local terms energy: -247.428109 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -752.141644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.141644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.141644 (E_RNA) where: Base-Base interactions energy: -517.152 where: short stacking energy: -218.953 Base-Backbone interact. energy: -0.069 local terms energy: -234.920556 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -681.258286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.258286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.258286 (E_RNA) where: Base-Base interactions energy: -446.546 where: short stacking energy: -212.760 Base-Backbone interact. energy: -0.510 local terms energy: -234.203094 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -553.019489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.019489 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -147.665 Base-Backbone interact. energy: -1.126 local terms energy: -215.334580 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -41.799 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -416.535308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.535308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.535308 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -125.454 Base-Backbone interact. energy: 3.046 local terms energy: -186.170293 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -30.997 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -226.582921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.582921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.582921 (E_RNA) where: Base-Base interactions energy: -77.230 where: short stacking energy: -68.222 Base-Backbone interact. energy: -0.298 local terms energy: -149.055173 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -19.894 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: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -205.355210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.355210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.355210 (E_RNA) where: Base-Base interactions energy: -77.353 where: short stacking energy: -61.786 Base-Backbone interact. energy: 1.123 local terms energy: -129.125687 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: 4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -936.504965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.504965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.504965 (E_RNA) where: Base-Base interactions energy: -660.296 where: short stacking energy: -284.108 Base-Backbone interact. energy: -0.819 local terms energy: -275.389813 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -39.818 tors. eta vs tors. theta energy: -81.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -895.294381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.294381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.294381 (E_RNA) where: Base-Base interactions energy: -620.030 where: short stacking energy: -260.468 Base-Backbone interact. energy: 1.430 local terms energy: -276.694025 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -78.566 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: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -796.633895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.633895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.633895 (E_RNA) where: Base-Base interactions energy: -546.145 where: short stacking energy: -231.359 Base-Backbone interact. energy: -0.372 local terms energy: -250.117439 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -57.701 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -65.596 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: 433 Temperature: 1.050000 Total energy: -745.954165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.954165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.954165 (E_RNA) where: Base-Base interactions energy: -509.344 where: short stacking energy: -232.201 Base-Backbone interact. energy: -0.977 local terms energy: -235.633233 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -32.121 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -741.274777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.274777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.274777 (E_RNA) where: Base-Base interactions energy: -515.558 where: short stacking energy: -240.431 Base-Backbone interact. energy: 0.764 local terms energy: -226.481025 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -38.874 tors. eta vs tors. theta energy: -58.296 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: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -675.370520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.370520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.370520 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -209.133 Base-Backbone interact. energy: -0.071 local terms energy: -235.118738 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -592.044048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.044048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044048 (E_RNA) where: Base-Base interactions energy: -393.585 where: short stacking energy: -175.720 Base-Backbone interact. energy: -1.012 local terms energy: -197.446986 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -48.237 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -411.659427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.659427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.659427 (E_RNA) where: Base-Base interactions energy: -230.813 where: short stacking energy: -113.335 Base-Backbone interact. energy: -2.107 local terms energy: -178.739272 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -286.431486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.431486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.431486 (E_RNA) where: Base-Base interactions energy: -136.341 where: short stacking energy: -117.713 Base-Backbone interact. energy: 0.526 local terms energy: -150.616475 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -208.311590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.311590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.311590 (E_RNA) where: Base-Base interactions energy: -56.319 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.984 local terms energy: -151.008941 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -951.178725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.178725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.178725 (E_RNA) where: Base-Base interactions energy: -667.178 where: short stacking energy: -280.098 Base-Backbone interact. energy: -0.248 local terms energy: -283.752499 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -86.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -891.381658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.381658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.381658 (E_RNA) where: Base-Base interactions energy: -615.314 where: short stacking energy: -264.490 Base-Backbone interact. energy: -0.381 local terms energy: -275.686810 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -73.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -796.683598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.683598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.683598 (E_RNA) where: Base-Base interactions energy: -534.625 where: short stacking energy: -231.090 Base-Backbone interact. energy: -1.808 local terms energy: -260.251410 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -53.053 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -70.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -757.010314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.010314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.010314 (E_RNA) where: Base-Base interactions energy: -513.772 where: short stacking energy: -216.944 Base-Backbone interact. energy: -0.696 local terms energy: -242.542591 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -738.827307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.827307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.827307 (E_RNA) where: Base-Base interactions energy: -507.898 where: short stacking energy: -221.578 Base-Backbone interact. energy: -0.843 local terms energy: -230.087190 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -52.100 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -683.813148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.813148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.813148 (E_RNA) where: Base-Base interactions energy: -461.916 where: short stacking energy: -216.483 Base-Backbone interact. energy: 0.680 local terms energy: -222.577449 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -33.062 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: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -555.972544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.972544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972544 (E_RNA) where: Base-Base interactions energy: -346.194 where: short stacking energy: -145.352 Base-Backbone interact. energy: 0.491 local terms energy: -210.269685 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -407.192543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.192543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.192543 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -114.973 Base-Backbone interact. energy: 1.889 local terms energy: -188.629292 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -240.854765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.854765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.854765 (E_RNA) where: Base-Base interactions energy: -85.572 where: short stacking energy: -69.362 Base-Backbone interact. energy: 1.279 local terms energy: -156.562044 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -219.447347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.447347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.447347 (E_RNA) where: Base-Base interactions energy: -79.140 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.173 local terms energy: -140.134036 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -41.984 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -942.660923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.660923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.660923 (E_RNA) where: Base-Base interactions energy: -658.919 where: short stacking energy: -272.656 Base-Backbone interact. energy: -0.765 local terms energy: -282.976522 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -80.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -898.724737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.724737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.724737 (E_RNA) where: Base-Base interactions energy: -634.804 where: short stacking energy: -254.153 Base-Backbone interact. energy: -0.748 local terms energy: -263.172244 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -72.329 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -804.586166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.586166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.586166 (E_RNA) where: Base-Base interactions energy: -555.871 where: short stacking energy: -247.898 Base-Backbone interact. energy: 0.327 local terms energy: -249.042605 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -69.979 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -757.223552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.223552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.223552 (E_RNA) where: Base-Base interactions energy: -507.197 where: short stacking energy: -216.189 Base-Backbone interact. energy: 0.024 local terms energy: -250.050311 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -60.776 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: 435 Temperature: 1.100000 Total energy: -733.468312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.468312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.468312 (E_RNA) where: Base-Base interactions energy: -483.875 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.494 local terms energy: -249.099734 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -691.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.106568 (E_RNA) where: Base-Base interactions energy: -462.482 where: short stacking energy: -221.059 Base-Backbone interact. energy: -1.682 local terms energy: -226.943250 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -38.450 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -552.147365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.147365 (E_RNA) where: Base-Base interactions energy: -362.045 where: short stacking energy: -165.240 Base-Backbone interact. energy: 2.452 local terms energy: -192.554646 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -430.728252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.728252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728252 (E_RNA) where: Base-Base interactions energy: -244.672 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.892 local terms energy: -185.163816 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -224.109751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.109751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109751 (E_RNA) where: Base-Base interactions energy: -82.641 where: short stacking energy: -66.195 Base-Backbone interact. energy: 0.451 local terms energy: -141.919749 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -0.002 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -226.071407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.071407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.071407 (E_RNA) where: Base-Base interactions energy: -91.032 where: short stacking energy: -63.042 Base-Backbone interact. energy: 1.175 local terms energy: -136.214541 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: 10.073 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -942.829924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.829924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.829924 (E_RNA) where: Base-Base interactions energy: -668.279 where: short stacking energy: -274.226 Base-Backbone interact. energy: -1.122 local terms energy: -273.428539 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -907.116956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.116956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.116956 (E_RNA) where: Base-Base interactions energy: -625.207 where: short stacking energy: -270.462 Base-Backbone interact. energy: 0.391 local terms energy: -282.300935 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -73.214 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: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -811.334632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.334632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.334632 (E_RNA) where: Base-Base interactions energy: -557.971 where: short stacking energy: -249.640 Base-Backbone interact. energy: -0.720 local terms energy: -252.643850 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -71.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -765.016748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.016748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.016748 (E_RNA) where: Base-Base interactions energy: -516.046 where: short stacking energy: -224.210 Base-Backbone interact. energy: -0.783 local terms energy: -248.187262 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -64.384 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -722.319722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.319722 (E_RNA) where: Base-Base interactions energy: -482.137 where: short stacking energy: -223.324 Base-Backbone interact. energy: -2.119 local terms energy: -238.063655 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -66.875 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -658.701181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.701181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.701181 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -188.958 Base-Backbone interact. energy: -1.344 local terms energy: -218.955155 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -523.872183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.872183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.872183 (E_RNA) where: Base-Base interactions energy: -320.648 where: short stacking energy: -144.219 Base-Backbone interact. energy: 1.847 local terms energy: -205.071702 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -57.889 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -440.277466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.277466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.277466 (E_RNA) where: Base-Base interactions energy: -270.302 where: short stacking energy: -117.339 Base-Backbone interact. energy: 0.357 local terms energy: -170.332199 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -26.004 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: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -246.087638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.087638 (E_RNA) where: Base-Base interactions energy: -99.880 where: short stacking energy: -75.724 Base-Backbone interact. energy: -3.223 local terms energy: -142.984637 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -225.458744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.458744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.458744 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -68.291 Base-Backbone interact. energy: 2.283 local terms energy: -159.666419 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -940.653936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.653936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.653936 (E_RNA) where: Base-Base interactions energy: -648.680 where: short stacking energy: -277.651 Base-Backbone interact. energy: -1.034 local terms energy: -290.940252 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -48.161 tors. eta vs tors. theta energy: -84.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -889.614886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.614886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.614886 (E_RNA) where: Base-Base interactions energy: -626.319 where: short stacking energy: -264.744 Base-Backbone interact. energy: -1.609 local terms energy: -261.687229 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -76.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -846.201331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.201331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.201331 (E_RNA) where: Base-Base interactions energy: -582.727 where: short stacking energy: -256.441 Base-Backbone interact. energy: 1.645 local terms energy: -265.119543 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -81.571 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: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -746.290823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.290823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.290823 (E_RNA) where: Base-Base interactions energy: -503.544 where: short stacking energy: -226.522 Base-Backbone interact. energy: 0.852 local terms energy: -243.598695 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -738.027732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.027732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.027732 (E_RNA) where: Base-Base interactions energy: -506.282 where: short stacking energy: -209.272 Base-Backbone interact. energy: 1.568 local terms energy: -233.314115 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -32.766 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -675.379507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.379507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.379507 (E_RNA) where: Base-Base interactions energy: -450.795 where: short stacking energy: -197.744 Base-Backbone interact. energy: -0.999 local terms energy: -223.585144 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -519.743808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.743808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.743808 (E_RNA) where: Base-Base interactions energy: -311.929 where: short stacking energy: -157.695 Base-Backbone interact. energy: -2.988 local terms energy: -204.826879 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -37.332 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: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -441.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.648325 (E_RNA) where: Base-Base interactions energy: -265.149 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.634 local terms energy: -175.865247 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -239.825022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.825022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.825022 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -71.739 Base-Backbone interact. energy: -1.101 local terms energy: -133.454033 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: 11.038 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: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -199.612846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.612846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.612846 (E_RNA) where: Base-Base interactions energy: -64.606 where: short stacking energy: -56.230 Base-Backbone interact. energy: -1.769 local terms energy: -133.237801 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: 12.751 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -951.952860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.952860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.952860 (E_RNA) where: Base-Base interactions energy: -661.095 where: short stacking energy: -283.504 Base-Backbone interact. energy: -0.018 local terms energy: -290.840411 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -84.134 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -901.517274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.517274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.517274 (E_RNA) where: Base-Base interactions energy: -625.866 where: short stacking energy: -267.901 Base-Backbone interact. energy: 0.260 local terms energy: -275.911648 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -85.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -841.494085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.494085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.494085 (E_RNA) where: Base-Base interactions energy: -569.950 where: short stacking energy: -261.054 Base-Backbone interact. energy: -0.257 local terms energy: -271.287719 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -50.683 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -82.017 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -743.384806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.384806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.384806 (E_RNA) where: Base-Base interactions energy: -488.217 where: short stacking energy: -211.485 Base-Backbone interact. energy: -0.363 local terms energy: -254.804942 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -732.423688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.423688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.423688 (E_RNA) where: Base-Base interactions energy: -494.326 where: short stacking energy: -212.259 Base-Backbone interact. energy: 0.066 local terms energy: -238.164266 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -67.493 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: 438 Temperature: 1.150000 Total energy: -684.658278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.658278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.658278 (E_RNA) where: Base-Base interactions energy: -458.006 where: short stacking energy: -210.039 Base-Backbone interact. energy: -1.748 local terms energy: -224.904074 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -54.192 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -502.857823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.857823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857823 (E_RNA) where: Base-Base interactions energy: -303.419 where: short stacking energy: -153.697 Base-Backbone interact. energy: -1.432 local terms energy: -198.006668 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -30.703 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: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -396.680089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.680089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.680089 (E_RNA) where: Base-Base interactions energy: -208.696 where: short stacking energy: -126.391 Base-Backbone interact. energy: 1.927 local terms energy: -189.910414 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -32.635 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -246.885643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.885643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.885643 (E_RNA) where: Base-Base interactions energy: -92.140 where: short stacking energy: -80.864 Base-Backbone interact. energy: -0.883 local terms energy: -153.862907 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -238.826054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.826054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.826054 (E_RNA) where: Base-Base interactions energy: -95.010 where: short stacking energy: -67.679 Base-Backbone interact. energy: -1.335 local terms energy: -142.480838 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: 6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -942.245728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.245728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.245728 (E_RNA) where: Base-Base interactions energy: -666.117 where: short stacking energy: -280.738 Base-Backbone interact. energy: -1.360 local terms energy: -274.768835 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -49.721 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -84.266 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -906.229837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.229837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.229837 (E_RNA) where: Base-Base interactions energy: -625.168 where: short stacking energy: -270.054 Base-Backbone interact. energy: 1.784 local terms energy: -282.845707 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -47.965 tors. eta vs tors. theta energy: -76.406 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -849.272903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.272903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.272903 (E_RNA) where: Base-Base interactions energy: -577.135 where: short stacking energy: -253.426 Base-Backbone interact. energy: 0.564 local terms energy: -272.702198 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -78.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -742.851190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.851190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.851190 (E_RNA) where: Base-Base interactions energy: -498.553 where: short stacking energy: -220.746 Base-Backbone interact. energy: -0.997 local terms energy: -243.301363 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -716.331262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.331262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.331262 (E_RNA) where: Base-Base interactions energy: -489.738 where: short stacking energy: -218.858 Base-Backbone interact. energy: -0.995 local terms energy: -225.598418 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -58.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -666.742840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.742840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.742840 (E_RNA) where: Base-Base interactions energy: -460.837 where: short stacking energy: -201.000 Base-Backbone interact. energy: -0.383 local terms energy: -205.522787 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -458.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.885478 (E_RNA) where: Base-Base interactions energy: -265.856 where: short stacking energy: -122.715 Base-Backbone interact. energy: 0.383 local terms energy: -193.412446 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -370.349147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.349147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.349147 (E_RNA) where: Base-Base interactions energy: -208.455 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.787 local terms energy: -161.107430 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -261.436042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.436042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.436042 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -70.944 Base-Backbone interact. energy: -1.124 local terms energy: -137.661131 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: 9.639 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -219.928721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.928721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.928721 (E_RNA) where: Base-Base interactions energy: -82.319 where: short stacking energy: -59.058 Base-Backbone interact. energy: 2.647 local terms energy: -140.256283 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -24.236 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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -938.691711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.691711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.691711 (E_RNA) where: Base-Base interactions energy: -650.388 where: short stacking energy: -283.997 Base-Backbone interact. energy: -0.593 local terms energy: -287.710750 where: bonds (distance) C4'-P energy: -54.119 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -82.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -904.553944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.553944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.553944 (E_RNA) where: Base-Base interactions energy: -623.672 where: short stacking energy: -275.763 Base-Backbone interact. energy: -0.741 local terms energy: -280.141282 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -81.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -849.587576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.587576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.587576 (E_RNA) where: Base-Base interactions energy: -567.686 where: short stacking energy: -251.618 Base-Backbone interact. energy: -1.512 local terms energy: -280.389681 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -60.941 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -77.575 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -777.078402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.078402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.078402 (E_RNA) where: Base-Base interactions energy: -524.242 where: short stacking energy: -239.078 Base-Backbone interact. energy: -0.288 local terms energy: -252.548147 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -72.410 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -718.872385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.872385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.872385 (E_RNA) where: Base-Base interactions energy: -484.648 where: short stacking energy: -217.778 Base-Backbone interact. energy: -0.324 local terms energy: -233.900921 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -56.816 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -670.702317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.702317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.702317 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -201.734 Base-Backbone interact. energy: -0.135 local terms energy: -234.328632 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -60.827 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: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -470.341207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.341207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.341207 (E_RNA) where: Base-Base interactions energy: -304.828 where: short stacking energy: -142.304 Base-Backbone interact. energy: -1.684 local terms energy: -163.829335 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -386.190316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.190316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.190316 (E_RNA) where: Base-Base interactions energy: -207.736 where: short stacking energy: -111.346 Base-Backbone interact. energy: -0.346 local terms energy: -178.108386 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -252.433672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.433672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.433672 (E_RNA) where: Base-Base interactions energy: -96.938 where: short stacking energy: -75.951 Base-Backbone interact. energy: -1.539 local terms energy: -153.956621 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -22.294 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -224.850607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.850607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.850607 (E_RNA) where: Base-Base interactions energy: -87.264 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.048 local terms energy: -137.538887 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: 4.833 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -933.826918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.826918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.826918 (E_RNA) where: Base-Base interactions energy: -659.516 where: short stacking energy: -290.836 Base-Backbone interact. energy: -1.556 local terms energy: -272.754951 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -901.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.745385 (E_RNA) where: Base-Base interactions energy: -637.883 where: short stacking energy: -262.520 Base-Backbone interact. energy: 1.501 local terms energy: -265.363519 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -80.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -846.259929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.259929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.259929 (E_RNA) where: Base-Base interactions energy: -588.929 where: short stacking energy: -250.457 Base-Backbone interact. energy: -2.451 local terms energy: -254.879744 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -755.660259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.660259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.660259 (E_RNA) where: Base-Base interactions energy: -512.761 where: short stacking energy: -245.131 Base-Backbone interact. energy: 0.926 local terms energy: -243.824851 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -51.137 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -704.753934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.753934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.753934 (E_RNA) where: Base-Base interactions energy: -476.773 where: short stacking energy: -207.803 Base-Backbone interact. energy: -0.445 local terms energy: -227.536418 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -670.814172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.814172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.814172 (E_RNA) where: Base-Base interactions energy: -456.769 where: short stacking energy: -208.312 Base-Backbone interact. energy: 0.182 local terms energy: -214.227393 where: bonds (distance) C4'-P energy: -45.357 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -535.380005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.380005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.380005 (E_RNA) where: Base-Base interactions energy: -338.876 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.986 local terms energy: -195.518043 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -424.276338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.276338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.276338 (E_RNA) where: Base-Base interactions energy: -236.793 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.435 local terms energy: -187.048481 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -231.345509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.345509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.345509 (E_RNA) where: Base-Base interactions energy: -91.077 where: short stacking energy: -82.200 Base-Backbone interact. energy: 1.085 local terms energy: -141.353169 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -0.146 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -226.609734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.609734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.609734 (E_RNA) where: Base-Base interactions energy: -86.578 where: short stacking energy: -78.546 Base-Backbone interact. energy: -0.419 local terms energy: -139.612620 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -930.543506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.543506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.543506 (E_RNA) where: Base-Base interactions energy: -648.298 where: short stacking energy: -292.951 Base-Backbone interact. energy: -0.795 local terms energy: -281.450532 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -89.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -890.814178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.814178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.814178 (E_RNA) where: Base-Base interactions energy: -608.192 where: short stacking energy: -253.873 Base-Backbone interact. energy: -1.288 local terms energy: -281.334508 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -76.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -845.265225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.265225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.265225 (E_RNA) where: Base-Base interactions energy: -568.811 where: short stacking energy: -256.857 Base-Backbone interact. energy: 0.003 local terms energy: -276.456389 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -77.165 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -749.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.506543 (E_RNA) where: Base-Base interactions energy: -496.679 where: short stacking energy: -211.647 Base-Backbone interact. energy: -0.885 local terms energy: -251.942845 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -706.264474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.264474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.264474 (E_RNA) where: Base-Base interactions energy: -463.959 where: short stacking energy: -200.726 Base-Backbone interact. energy: 2.918 local terms energy: -245.223871 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -697.542661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.542661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.542661 (E_RNA) where: Base-Base interactions energy: -461.768 where: short stacking energy: -207.778 Base-Backbone interact. energy: -1.649 local terms energy: -234.124872 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -558.396764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396764 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -167.340 Base-Backbone interact. energy: 0.640 local terms energy: -188.169517 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -37.588 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -413.754129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.754129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.754129 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -141.793 Base-Backbone interact. energy: -1.765 local terms energy: -171.261283 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -282.961097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.961097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.961097 (E_RNA) where: Base-Base interactions energy: -115.267 where: short stacking energy: -80.024 Base-Backbone interact. energy: -0.433 local terms energy: -167.260397 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -227.467513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.467513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.467513 (E_RNA) where: Base-Base interactions energy: -92.554 where: short stacking energy: -64.069 Base-Backbone interact. energy: -1.181 local terms energy: -133.732544 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: 4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -944.832513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.832513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.832513 (E_RNA) where: Base-Base interactions energy: -656.350 where: short stacking energy: -275.038 Base-Backbone interact. energy: -0.542 local terms energy: -287.940635 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -82.464 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -906.733140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.733140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.733140 (E_RNA) where: Base-Base interactions energy: -633.143 where: short stacking energy: -277.276 Base-Backbone interact. energy: 0.531 local terms energy: -274.121919 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -62.298 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -80.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -846.760278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.760278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.760278 (E_RNA) where: Base-Base interactions energy: -579.505 where: short stacking energy: -258.938 Base-Backbone interact. energy: -0.162 local terms energy: -267.093061 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -745.874478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.874478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.874478 (E_RNA) where: Base-Base interactions energy: -492.269 where: short stacking energy: -221.212 Base-Backbone interact. energy: 0.179 local terms energy: -253.783617 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -737.656040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.656040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.656040 (E_RNA) where: Base-Base interactions energy: -506.311 where: short stacking energy: -227.708 Base-Backbone interact. energy: 1.014 local terms energy: -232.359580 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -665.559051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.559051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.559051 (E_RNA) where: Base-Base interactions energy: -442.585 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.301 local terms energy: -222.673013 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -55.442 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -500.956350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956350 (E_RNA) where: Base-Base interactions energy: -309.519 where: short stacking energy: -149.231 Base-Backbone interact. energy: -1.105 local terms energy: -190.332108 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -403.761602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.761602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.761602 (E_RNA) where: Base-Base interactions energy: -224.139 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.300 local terms energy: -179.322728 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -245.389670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.389670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.389670 (E_RNA) where: Base-Base interactions energy: -98.154 where: short stacking energy: -64.973 Base-Backbone interact. energy: -1.023 local terms energy: -146.212249 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -234.902468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902468 (E_RNA) where: Base-Base interactions energy: -77.752 where: short stacking energy: -75.788 Base-Backbone interact. energy: 1.341 local terms energy: -158.490978 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -13.540 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -929.050129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.050129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.050129 (E_RNA) where: Base-Base interactions energy: -643.656 where: short stacking energy: -286.889 Base-Backbone interact. energy: -1.420 local terms energy: -283.973578 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -83.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -883.919633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.919633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.919633 (E_RNA) where: Base-Base interactions energy: -617.450 where: short stacking energy: -262.745 Base-Backbone interact. energy: -0.910 local terms energy: -265.560390 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -77.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -861.524499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.524499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.524499 (E_RNA) where: Base-Base interactions energy: -569.929 where: short stacking energy: -260.215 Base-Backbone interact. energy: 1.049 local terms energy: -292.644088 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -44.709 tors. eta vs tors. theta energy: -82.254 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -740.917166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.917166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.917166 (E_RNA) where: Base-Base interactions energy: -498.372 where: short stacking energy: -211.324 Base-Backbone interact. energy: -0.110 local terms energy: -242.435355 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -696.918250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.918250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.918250 (E_RNA) where: Base-Base interactions energy: -462.395 where: short stacking energy: -210.569 Base-Backbone interact. energy: -0.268 local terms energy: -234.255345 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -691.799872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.799872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.799872 (E_RNA) where: Base-Base interactions energy: -467.097 where: short stacking energy: -209.842 Base-Backbone interact. energy: 0.956 local terms energy: -225.658511 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -61.630 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -482.053779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.053779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.053779 (E_RNA) where: Base-Base interactions energy: -289.498 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.810 local terms energy: -191.746021 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -359.610892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.610892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.610892 (E_RNA) where: Base-Base interactions energy: -184.451 where: short stacking energy: -108.551 Base-Backbone interact. energy: 1.013 local terms energy: -176.171942 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -239.139986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.139986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.139986 (E_RNA) where: Base-Base interactions energy: -90.770 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.609 local terms energy: -147.760875 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -4.749 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -242.345050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.345050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.345050 (E_RNA) where: Base-Base interactions energy: -108.007 where: short stacking energy: -71.355 Base-Backbone interact. energy: -1.239 local terms energy: -133.099124 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -932.278916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.278916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.278916 (E_RNA) where: Base-Base interactions energy: -653.743 where: short stacking energy: -289.250 Base-Backbone interact. energy: -0.632 local terms energy: -277.904049 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -59.292 flat angles P-C4'-P energy: -42.745 tors. eta vs tors. theta energy: -82.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -892.908042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.908042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.908042 (E_RNA) where: Base-Base interactions energy: -618.144 where: short stacking energy: -266.720 Base-Backbone interact. energy: -2.286 local terms energy: -272.478005 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -79.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -854.087622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.087622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.087622 (E_RNA) where: Base-Base interactions energy: -591.196 where: short stacking energy: -272.231 Base-Backbone interact. energy: -0.959 local terms energy: -261.932065 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -79.581 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -730.847274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.847274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.847274 (E_RNA) where: Base-Base interactions energy: -480.708 where: short stacking energy: -212.991 Base-Backbone interact. energy: -0.349 local terms energy: -249.790048 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -63.931 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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -686.212258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.212258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.212258 (E_RNA) where: Base-Base interactions energy: -469.373 where: short stacking energy: -200.949 Base-Backbone interact. energy: 0.350 local terms energy: -217.189759 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -46.188 flat angles P-C4'-P energy: -39.021 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -705.858083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.858083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.858083 (E_RNA) where: Base-Base interactions energy: -470.783 where: short stacking energy: -207.844 Base-Backbone interact. energy: -0.601 local terms energy: -234.474194 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -62.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -545.774612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.774612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774612 (E_RNA) where: Base-Base interactions energy: -330.846 where: short stacking energy: -170.707 Base-Backbone interact. energy: 2.269 local terms energy: -217.197880 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -376.580839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.580839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.580839 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.501 local terms energy: -167.619362 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -230.432274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.432274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.432274 (E_RNA) where: Base-Base interactions energy: -100.815 where: short stacking energy: -83.988 Base-Backbone interact. energy: 6.314 local terms energy: -135.930836 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -2.461 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: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -218.047801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047801 (E_RNA) where: Base-Base interactions energy: -90.005 where: short stacking energy: -75.259 Base-Backbone interact. energy: 0.132 local terms energy: -128.175213 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: 7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -901.257188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.257188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.257188 (E_RNA) where: Base-Base interactions energy: -620.415 where: short stacking energy: -266.505 Base-Backbone interact. energy: -0.873 local terms energy: -279.968860 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -912.716932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.716932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.716932 (E_RNA) where: Base-Base interactions energy: -651.456 where: short stacking energy: -278.407 Base-Backbone interact. energy: -1.253 local terms energy: -260.007241 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -79.657 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -850.416367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.416367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.416367 (E_RNA) where: Base-Base interactions energy: -584.912 where: short stacking energy: -259.492 Base-Backbone interact. energy: -0.748 local terms energy: -264.756189 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -77.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -770.933526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.933526 (E_RNA) where: Base-Base interactions energy: -522.952 where: short stacking energy: -240.120 Base-Backbone interact. energy: -0.295 local terms energy: -247.685982 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -728.760306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.760306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.760306 (E_RNA) where: Base-Base interactions energy: -492.589 where: short stacking energy: -215.167 Base-Backbone interact. energy: 0.629 local terms energy: -236.799975 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -55.313 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: 446 Temperature: 1.150000 Total energy: -682.399743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.399743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.399743 (E_RNA) where: Base-Base interactions energy: -447.322 where: short stacking energy: -212.778 Base-Backbone interact. energy: -1.028 local terms energy: -234.048986 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -58.352 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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -540.865171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.865171 (E_RNA) where: Base-Base interactions energy: -334.762 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.230 local terms energy: -205.873590 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -345.890542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.890542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890542 (E_RNA) where: Base-Base interactions energy: -169.129 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.617 local terms energy: -176.144820 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -251.228974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.228974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.228974 (E_RNA) where: Base-Base interactions energy: -93.993 where: short stacking energy: -69.590 Base-Backbone interact. energy: -2.188 local terms energy: -155.047886 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -3.962 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: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -206.547107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.547107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.547107 (E_RNA) where: Base-Base interactions energy: -71.653 where: short stacking energy: -64.151 Base-Backbone interact. energy: 3.042 local terms energy: -137.936064 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: 2.404 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -909.503367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.503367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.503367 (E_RNA) where: Base-Base interactions energy: -635.682 where: short stacking energy: -269.254 Base-Backbone interact. energy: -2.466 local terms energy: -271.355715 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -76.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -919.818598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.818598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.818598 (E_RNA) where: Base-Base interactions energy: -643.410 where: short stacking energy: -266.901 Base-Backbone interact. energy: -0.176 local terms energy: -276.232633 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -77.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -837.469203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.469203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.469203 (E_RNA) where: Base-Base interactions energy: -569.402 where: short stacking energy: -261.166 Base-Backbone interact. energy: 0.055 local terms energy: -268.121605 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -74.503 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -757.958309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.958309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.958309 (E_RNA) where: Base-Base interactions energy: -518.154 where: short stacking energy: -222.872 Base-Backbone interact. energy: -0.059 local terms energy: -239.744746 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -729.806878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.806878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.806878 (E_RNA) where: Base-Base interactions energy: -486.604 where: short stacking energy: -218.163 Base-Backbone interact. energy: -0.517 local terms energy: -242.685892 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -60.622 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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -672.657937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.657937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.657937 (E_RNA) where: Base-Base interactions energy: -445.506 where: short stacking energy: -202.492 Base-Backbone interact. energy: -1.795 local terms energy: -225.356150 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -58.114 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: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -592.476942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.476942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476942 (E_RNA) where: Base-Base interactions energy: -393.055 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.967 local terms energy: -198.454617 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -345.573915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.573915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.573915 (E_RNA) where: Base-Base interactions energy: -204.703 where: short stacking energy: -106.928 Base-Backbone interact. energy: 0.357 local terms energy: -141.228177 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -235.335213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.335213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.335213 (E_RNA) where: Base-Base interactions energy: -86.061 where: short stacking energy: -76.903 Base-Backbone interact. energy: 2.200 local terms energy: -151.474590 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -236.691197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.691197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.691197 (E_RNA) where: Base-Base interactions energy: -81.821 where: short stacking energy: -72.240 Base-Backbone interact. energy: -0.084 local terms energy: -154.786081 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -924.342692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.342692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.342692 (E_RNA) where: Base-Base interactions energy: -650.409 where: short stacking energy: -274.935 Base-Backbone interact. energy: -0.153 local terms energy: -273.780921 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -51.150 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -80.094 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: 448 Temperature: 0.950000 Total energy: -906.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.560549 (E_RNA) where: Base-Base interactions energy: -630.442 where: short stacking energy: -261.177 Base-Backbone interact. energy: -1.197 local terms energy: -274.921113 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -69.977 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -843.010836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.010836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.010836 (E_RNA) where: Base-Base interactions energy: -577.399 where: short stacking energy: -264.312 Base-Backbone interact. energy: -2.410 local terms energy: -263.201942 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -79.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -736.227949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.227949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.227949 (E_RNA) where: Base-Base interactions energy: -489.858 where: short stacking energy: -197.877 Base-Backbone interact. energy: -0.308 local terms energy: -246.062086 where: bonds (distance) C4'-P energy: -56.460 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -56.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -731.221775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.221775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.221775 (E_RNA) where: Base-Base interactions energy: -504.795 where: short stacking energy: -210.017 Base-Backbone interact. energy: -1.047 local terms energy: -225.379814 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -66.409 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -677.315144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.315144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.315144 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -229.074 Base-Backbone interact. energy: -1.013 local terms energy: -229.078286 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -35.709 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -588.724293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724293 (E_RNA) where: Base-Base interactions energy: -380.808 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.853 local terms energy: -207.063520 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -315.933594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.933594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.933594 (E_RNA) where: Base-Base interactions energy: -148.986 where: short stacking energy: -99.271 Base-Backbone interact. energy: -0.230 local terms energy: -166.717624 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -257.194193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.194193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.194193 (E_RNA) where: Base-Base interactions energy: -84.813 where: short stacking energy: -83.767 Base-Backbone interact. energy: 2.078 local terms energy: -174.458498 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -223.321884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.321884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.321884 (E_RNA) where: Base-Base interactions energy: -70.154 where: short stacking energy: -59.440 Base-Backbone interact. energy: -0.118 local terms energy: -153.049350 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: 2.325 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: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -929.300861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.300861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.300861 (E_RNA) where: Base-Base interactions energy: -652.212 where: short stacking energy: -290.422 Base-Backbone interact. energy: -0.294 local terms energy: -276.794520 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -895.372442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.372442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.372442 (E_RNA) where: Base-Base interactions energy: -628.184 where: short stacking energy: -269.164 Base-Backbone interact. energy: -0.973 local terms energy: -266.215676 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -52.465 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -77.205 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -837.794158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.794158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.794158 (E_RNA) where: Base-Base interactions energy: -585.075 where: short stacking energy: -265.457 Base-Backbone interact. energy: 1.442 local terms energy: -254.161218 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -792.780040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.780040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.780040 (E_RNA) where: Base-Base interactions energy: -532.587 where: short stacking energy: -251.967 Base-Backbone interact. energy: -0.065 local terms energy: -260.127858 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -701.162347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.162347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.162347 (E_RNA) where: Base-Base interactions energy: -474.931 where: short stacking energy: -200.999 Base-Backbone interact. energy: -0.744 local terms energy: -225.486860 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -688.075339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.075339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.075339 (E_RNA) where: Base-Base interactions energy: -472.561 where: short stacking energy: -218.563 Base-Backbone interact. energy: 0.419 local terms energy: -215.933851 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -576.003192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003192 (E_RNA) where: Base-Base interactions energy: -366.830 where: short stacking energy: -164.730 Base-Backbone interact. energy: 1.029 local terms energy: -210.202343 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -317.069498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.069498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.069498 (E_RNA) where: Base-Base interactions energy: -147.554 where: short stacking energy: -78.341 Base-Backbone interact. energy: -0.429 local terms energy: -169.086549 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -235.235944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.235944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235944 (E_RNA) where: Base-Base interactions energy: -83.859 where: short stacking energy: -56.774 Base-Backbone interact. energy: -0.442 local terms energy: -150.935767 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -212.287513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.287513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.287513 (E_RNA) where: Base-Base interactions energy: -59.913 where: short stacking energy: -50.047 Base-Backbone interact. energy: 1.580 local terms energy: -153.955111 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: 5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -933.959273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.959273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.959273 (E_RNA) where: Base-Base interactions energy: -653.635 where: short stacking energy: -287.768 Base-Backbone interact. energy: -1.188 local terms energy: -279.135817 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -886.356772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.356772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.356772 (E_RNA) where: Base-Base interactions energy: -607.607 where: short stacking energy: -270.260 Base-Backbone interact. energy: -1.955 local terms energy: -276.794582 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -78.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -847.611206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.611206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.611206 (E_RNA) where: Base-Base interactions energy: -578.676 where: short stacking energy: -258.132 Base-Backbone interact. energy: -0.024 local terms energy: -268.911544 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -78.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -779.048873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.048873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.048873 (E_RNA) where: Base-Base interactions energy: -538.276 where: short stacking energy: -239.710 Base-Backbone interact. energy: -0.181 local terms energy: -240.592010 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -74.980 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -746.478465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.478465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.478465 (E_RNA) where: Base-Base interactions energy: -519.002 where: short stacking energy: -218.627 Base-Backbone interact. energy: -0.054 local terms energy: -227.422936 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -687.570852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.570852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.570852 (E_RNA) where: Base-Base interactions energy: -467.553 where: short stacking energy: -209.834 Base-Backbone interact. energy: -1.126 local terms energy: -218.892316 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -535.840546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.840546 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.945 local terms energy: -195.098354 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -307.231309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.231309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.231309 (E_RNA) where: Base-Base interactions energy: -141.099 where: short stacking energy: -81.369 Base-Backbone interact. energy: 1.610 local terms energy: -167.741478 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -282.891625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.891625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.891625 (E_RNA) where: Base-Base interactions energy: -118.771 where: short stacking energy: -72.321 Base-Backbone interact. energy: -1.694 local terms energy: -162.426261 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -219.396490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.396490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.396490 (E_RNA) where: Base-Base interactions energy: -83.527 where: short stacking energy: -66.107 Base-Backbone interact. energy: -1.669 local terms energy: -134.200526 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -923.720094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.720094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.720094 (E_RNA) where: Base-Base interactions energy: -636.931 where: short stacking energy: -278.590 Base-Backbone interact. energy: -0.675 local terms energy: -286.114081 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -44.713 tors. eta vs tors. theta energy: -81.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -891.071743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.071743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.071743 (E_RNA) where: Base-Base interactions energy: -624.030 where: short stacking energy: -265.092 Base-Backbone interact. energy: 1.608 local terms energy: -268.649578 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -43.508 tors. eta vs tors. theta energy: -77.673 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -839.864566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.864566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.864566 (E_RNA) where: Base-Base interactions energy: -570.137 where: short stacking energy: -246.967 Base-Backbone interact. energy: -0.814 local terms energy: -268.913688 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -74.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -758.203805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.203805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.203805 (E_RNA) where: Base-Base interactions energy: -507.150 where: short stacking energy: -210.559 Base-Backbone interact. energy: -0.437 local terms energy: -250.617353 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -744.359361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.359361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.359361 (E_RNA) where: Base-Base interactions energy: -501.617 where: short stacking energy: -212.612 Base-Backbone interact. energy: -0.229 local terms energy: -242.513164 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -702.157677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.157677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.157677 (E_RNA) where: Base-Base interactions energy: -489.947 where: short stacking energy: -218.264 Base-Backbone interact. energy: -0.309 local terms energy: -211.901724 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -478.376550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.376550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.376550 (E_RNA) where: Base-Base interactions energy: -289.190 where: short stacking energy: -126.686 Base-Backbone interact. energy: -1.153 local terms energy: -188.033407 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -23.487 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -315.561856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.561856 (E_RNA) where: Base-Base interactions energy: -147.606 where: short stacking energy: -78.674 Base-Backbone interact. energy: -1.632 local terms energy: -166.323569 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -9.515 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: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -295.328119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.328119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.328119 (E_RNA) where: Base-Base interactions energy: -145.873 where: short stacking energy: -91.254 Base-Backbone interact. energy: -1.168 local terms energy: -148.286966 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -212.001436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.001436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.001436 (E_RNA) where: Base-Base interactions energy: -91.514 where: short stacking energy: -64.517 Base-Backbone interact. energy: 0.743 local terms energy: -121.230347 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -920.514393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.514393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.514393 (E_RNA) where: Base-Base interactions energy: -627.749 where: short stacking energy: -273.367 Base-Backbone interact. energy: -0.703 local terms energy: -292.062269 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -44.627 tors. eta vs tors. theta energy: -82.865 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -903.114391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.114391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.114391 (E_RNA) where: Base-Base interactions energy: -627.301 where: short stacking energy: -268.448 Base-Backbone interact. energy: -0.532 local terms energy: -275.281424 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -78.449 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: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -826.603876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.603876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.603876 (E_RNA) where: Base-Base interactions energy: -554.719 where: short stacking energy: -255.267 Base-Backbone interact. energy: -0.738 local terms energy: -271.146672 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -80.261 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -762.953814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.953814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.953814 (E_RNA) where: Base-Base interactions energy: -517.616 where: short stacking energy: -228.217 Base-Backbone interact. energy: 1.506 local terms energy: -246.844260 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -716.801099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.801099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.801099 (E_RNA) where: Base-Base interactions energy: -469.000 where: short stacking energy: -201.679 Base-Backbone interact. energy: 0.164 local terms energy: -247.965004 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -687.347566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.347566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.347566 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -202.328 Base-Backbone interact. energy: -0.341 local terms energy: -234.211941 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -482.168817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.168817 (E_RNA) where: Base-Base interactions energy: -291.606 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.618 local terms energy: -189.944721 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -25.445 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: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -317.489527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.489527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.489527 (E_RNA) where: Base-Base interactions energy: -142.219 where: short stacking energy: -105.626 Base-Backbone interact. energy: -0.666 local terms energy: -174.603839 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -299.214169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.214169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.214169 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -90.947 Base-Backbone interact. energy: -1.443 local terms energy: -153.491451 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -7.275 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -228.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.787689 (E_RNA) where: Base-Base interactions energy: -85.838 where: short stacking energy: -57.338 Base-Backbone interact. energy: 0.455 local terms energy: -143.405227 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: 6.386 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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -923.966997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.966997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.966997 (E_RNA) where: Base-Base interactions energy: -635.591 where: short stacking energy: -285.749 Base-Backbone interact. energy: -1.745 local terms energy: -286.631631 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -61.575 flat angles P-C4'-P energy: -43.823 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -863.052295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.052295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.052295 (E_RNA) where: Base-Base interactions energy: -580.122 where: short stacking energy: -253.979 Base-Backbone interact. energy: 0.290 local terms energy: -283.219774 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -54.055 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -80.308 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: 453 Temperature: 1.000000 Total energy: -872.164283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.164283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.164283 (E_RNA) where: Base-Base interactions energy: -604.227 where: short stacking energy: -260.888 Base-Backbone interact. energy: -0.067 local terms energy: -267.870776 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -56.624 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -770.100982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.100982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.100982 (E_RNA) where: Base-Base interactions energy: -537.950 where: short stacking energy: -234.055 Base-Backbone interact. energy: -0.876 local terms energy: -231.274785 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -63.412 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -701.128868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.128868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.128868 (E_RNA) where: Base-Base interactions energy: -475.956 where: short stacking energy: -223.857 Base-Backbone interact. energy: -0.698 local terms energy: -224.474675 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -67.210 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -670.608235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.608235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.608235 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -192.854 Base-Backbone interact. energy: -0.902 local terms energy: -244.365484 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -459.825997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.825997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.825997 (E_RNA) where: Base-Base interactions energy: -286.049 where: short stacking energy: -120.302 Base-Backbone interact. energy: 1.740 local terms energy: -175.517369 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -260.419321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.419321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.419321 (E_RNA) where: Base-Base interactions energy: -90.502 where: short stacking energy: -80.030 Base-Backbone interact. energy: 1.849 local terms energy: -171.766146 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -270.452272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.452272 (E_RNA) where: Base-Base interactions energy: -112.093 where: short stacking energy: -89.498 Base-Backbone interact. energy: -1.467 local terms energy: -156.892081 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -26.898 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -217.537924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537924 (E_RNA) where: Base-Base interactions energy: -62.434 where: short stacking energy: -55.912 Base-Backbone interact. energy: 0.211 local terms energy: -155.315006 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -25.942 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -929.417039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.417039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.417039 (E_RNA) where: Base-Base interactions energy: -648.394 where: short stacking energy: -289.290 Base-Backbone interact. energy: -1.200 local terms energy: -279.822809 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -46.305 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -846.493722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.493722 (E_RNA) where: Base-Base interactions energy: -574.789 where: short stacking energy: -263.743 Base-Backbone interact. energy: 0.165 local terms energy: -271.870218 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -862.055975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.055975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.055975 (E_RNA) where: Base-Base interactions energy: -595.143 where: short stacking energy: -262.889 Base-Backbone interact. energy: -0.780 local terms energy: -266.132629 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -76.636 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -760.044727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.044727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.044727 (E_RNA) where: Base-Base interactions energy: -530.132 where: short stacking energy: -243.402 Base-Backbone interact. energy: -0.227 local terms energy: -229.686511 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -744.502300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.502300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.502300 (E_RNA) where: Base-Base interactions energy: -503.328 where: short stacking energy: -228.711 Base-Backbone interact. energy: -0.603 local terms energy: -240.571502 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -704.670512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.670512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.670512 (E_RNA) where: Base-Base interactions energy: -469.585 where: short stacking energy: -213.623 Base-Backbone interact. energy: -0.636 local terms energy: -234.448880 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -63.422 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: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -447.329013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.329013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.329013 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.958 local terms energy: -180.148216 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -22.275 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: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -258.433139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.433139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.433139 (E_RNA) where: Base-Base interactions energy: -102.384 where: short stacking energy: -87.409 Base-Backbone interact. energy: 2.010 local terms energy: -158.059687 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -2.578 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -320.813718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.813718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.813718 (E_RNA) where: Base-Base interactions energy: -163.046 where: short stacking energy: -103.050 Base-Backbone interact. energy: 0.558 local terms energy: -158.326171 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -12.706 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -216.871464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.871464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871464 (E_RNA) where: Base-Base interactions energy: -87.949 where: short stacking energy: -74.985 Base-Backbone interact. energy: 1.449 local terms energy: -130.371284 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: 3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -937.419406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.419406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.419406 (E_RNA) where: Base-Base interactions energy: -648.381 where: short stacking energy: -281.527 Base-Backbone interact. energy: 0.065 local terms energy: -289.103194 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -61.578 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -85.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -906.732232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.732232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.732232 (E_RNA) where: Base-Base interactions energy: -630.252 where: short stacking energy: -275.901 Base-Backbone interact. energy: -0.586 local terms energy: -275.894054 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -80.190 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -839.899128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.899128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.899128 (E_RNA) where: Base-Base interactions energy: -576.361 where: short stacking energy: -254.874 Base-Backbone interact. energy: -0.697 local terms energy: -262.841291 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -72.642 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -719.799489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.799489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.799489 (E_RNA) where: Base-Base interactions energy: -487.354 where: short stacking energy: -210.180 Base-Backbone interact. energy: -1.345 local terms energy: -231.100393 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -748.905524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.905524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.905524 (E_RNA) where: Base-Base interactions energy: -505.725 where: short stacking energy: -232.486 Base-Backbone interact. energy: -0.780 local terms energy: -242.400633 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -70.063 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -686.713798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.713798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.713798 (E_RNA) where: Base-Base interactions energy: -458.159 where: short stacking energy: -220.237 Base-Backbone interact. energy: -0.317 local terms energy: -228.237407 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -465.868320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.868320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.868320 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -127.171 Base-Backbone interact. energy: -1.057 local terms energy: -201.873195 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -330.834537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.834537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.834537 (E_RNA) where: Base-Base interactions energy: -156.093 where: short stacking energy: -100.954 Base-Backbone interact. energy: 2.236 local terms energy: -176.976901 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -38.762 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -21.590 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: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -237.292466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.292466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.292466 (E_RNA) where: Base-Base interactions energy: -93.659 where: short stacking energy: -69.610 Base-Backbone interact. energy: -0.967 local terms energy: -142.666787 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.155 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -220.250090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.250090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.250090 (E_RNA) where: Base-Base interactions energy: -100.425 where: short stacking energy: -70.483 Base-Backbone interact. energy: 1.515 local terms energy: -121.340380 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: 9.660 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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -942.127614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.127614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.127614 (E_RNA) where: Base-Base interactions energy: -655.374 where: short stacking energy: -289.673 Base-Backbone interact. energy: -1.432 local terms energy: -285.321492 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -59.263 flat angles P-C4'-P energy: -43.179 tors. eta vs tors. theta energy: -84.777 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: 456 Temperature: 0.950000 Total energy: -912.712952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.712952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.712952 (E_RNA) where: Base-Base interactions energy: -631.531 where: short stacking energy: -269.863 Base-Backbone interact. energy: -1.317 local terms energy: -279.865376 where: bonds (distance) C4'-P energy: -50.926 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -47.244 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -831.193157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.193157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.193157 (E_RNA) where: Base-Base interactions energy: -565.079 where: short stacking energy: -259.411 Base-Backbone interact. energy: -0.033 local terms energy: -266.080963 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -79.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -748.568788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.568788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.568788 (E_RNA) where: Base-Base interactions energy: -506.357 where: short stacking energy: -217.730 Base-Backbone interact. energy: -0.867 local terms energy: -241.344967 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -717.028194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.028194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.028194 (E_RNA) where: Base-Base interactions energy: -483.264 where: short stacking energy: -218.187 Base-Backbone interact. energy: 0.102 local terms energy: -233.866333 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -704.762790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.762790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.762790 (E_RNA) where: Base-Base interactions energy: -474.377 where: short stacking energy: -216.431 Base-Backbone interact. energy: 0.026 local terms energy: -230.411544 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -475.129752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.129752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.129752 (E_RNA) where: Base-Base interactions energy: -287.112 where: short stacking energy: -137.575 Base-Backbone interact. energy: -1.195 local terms energy: -186.822449 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -357.393012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.393012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.393012 (E_RNA) where: Base-Base interactions energy: -189.399 where: short stacking energy: -116.080 Base-Backbone interact. energy: 1.727 local terms energy: -169.721389 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -32.915 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -231.733690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.733690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.733690 (E_RNA) where: Base-Base interactions energy: -77.058 where: short stacking energy: -70.809 Base-Backbone interact. energy: -1.115 local terms energy: -153.560884 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -206.096156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.096156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.096156 (E_RNA) where: Base-Base interactions energy: -64.943 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.244 local terms energy: -140.909199 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -936.932375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.932375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.932375 (E_RNA) where: Base-Base interactions energy: -646.431 where: short stacking energy: -285.570 Base-Backbone interact. energy: -0.399 local terms energy: -290.102608 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -88.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -888.865145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.865145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.865145 (E_RNA) where: Base-Base interactions energy: -615.499 where: short stacking energy: -257.038 Base-Backbone interact. energy: -1.227 local terms energy: -272.138840 where: bonds (distance) C4'-P energy: -53.652 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -841.658071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.658071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.658071 (E_RNA) where: Base-Base interactions energy: -585.879 where: short stacking energy: -268.209 Base-Backbone interact. energy: -0.540 local terms energy: -255.239177 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -88.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -751.133099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.133099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.133099 (E_RNA) where: Base-Base interactions energy: -495.291 where: short stacking energy: -235.932 Base-Backbone interact. energy: -0.474 local terms energy: -255.368124 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -70.405 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -747.779858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.779858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.779858 (E_RNA) where: Base-Base interactions energy: -505.064 where: short stacking energy: -215.275 Base-Backbone interact. energy: -1.240 local terms energy: -241.475986 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -62.474 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: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -701.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.554564 (E_RNA) where: Base-Base interactions energy: -469.393 where: short stacking energy: -222.159 Base-Backbone interact. energy: -0.155 local terms energy: -232.007184 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -498.439988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.439988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439988 (E_RNA) where: Base-Base interactions energy: -311.694 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.614 local terms energy: -186.131301 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -384.846696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.846696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.846696 (E_RNA) where: Base-Base interactions energy: -217.828 where: short stacking energy: -129.477 Base-Backbone interact. energy: -1.073 local terms energy: -165.945700 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -25.612 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -251.985532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.985532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.985532 (E_RNA) where: Base-Base interactions energy: -83.124 where: short stacking energy: -66.019 Base-Backbone interact. energy: -0.174 local terms energy: -168.687401 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -0.612 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: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -217.204232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.204232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.204232 (E_RNA) where: Base-Base interactions energy: -93.144 where: short stacking energy: -73.760 Base-Backbone interact. energy: 0.556 local terms energy: -124.616620 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: 12.067 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -939.923142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.923142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.923142 (E_RNA) where: Base-Base interactions energy: -657.388 where: short stacking energy: -267.076 Base-Backbone interact. energy: -0.358 local terms energy: -282.176852 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -79.848 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -865.218872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.218872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.218872 (E_RNA) where: Base-Base interactions energy: -602.208 where: short stacking energy: -249.772 Base-Backbone interact. energy: -0.432 local terms energy: -262.579378 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -76.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -835.238799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.238799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.238799 (E_RNA) where: Base-Base interactions energy: -574.051 where: short stacking energy: -268.963 Base-Backbone interact. energy: -0.159 local terms energy: -261.028653 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -73.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -752.655309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.655309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.655309 (E_RNA) where: Base-Base interactions energy: -504.301 where: short stacking energy: -214.156 Base-Backbone interact. energy: -0.269 local terms energy: -248.085294 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -67.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -726.949713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.949713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.949713 (E_RNA) where: Base-Base interactions energy: -481.127 where: short stacking energy: -207.913 Base-Backbone interact. energy: -0.385 local terms energy: -245.437415 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -690.476027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.476027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.476027 (E_RNA) where: Base-Base interactions energy: -469.771 where: short stacking energy: -212.358 Base-Backbone interact. energy: 0.536 local terms energy: -221.241492 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -57.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -504.170724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.170724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.170724 (E_RNA) where: Base-Base interactions energy: -307.479 where: short stacking energy: -148.980 Base-Backbone interact. energy: 0.048 local terms energy: -196.740027 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -385.020566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.020566 (E_RNA) where: Base-Base interactions energy: -197.963 where: short stacking energy: -110.661 Base-Backbone interact. energy: -1.334 local terms energy: -185.723728 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -266.670947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.670947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.670947 (E_RNA) where: Base-Base interactions energy: -107.685 where: short stacking energy: -103.238 Base-Backbone interact. energy: -0.330 local terms energy: -158.655653 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -229.429599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.429599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.429599 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -66.946 Base-Backbone interact. energy: 2.728 local terms energy: -151.889678 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -3.688 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -931.469088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.469088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.469088 (E_RNA) where: Base-Base interactions energy: -659.904 where: short stacking energy: -267.962 Base-Backbone interact. energy: -1.037 local terms energy: -270.527690 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -897.610919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.610919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.610919 (E_RNA) where: Base-Base interactions energy: -635.748 where: short stacking energy: -263.533 Base-Backbone interact. energy: -1.004 local terms energy: -260.859148 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -831.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.797612 (E_RNA) where: Base-Base interactions energy: -568.472 where: short stacking energy: -252.129 Base-Backbone interact. energy: -0.196 local terms energy: -263.129391 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -75.311 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -738.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.307692 (E_RNA) where: Base-Base interactions energy: -481.429 where: short stacking energy: -210.048 Base-Backbone interact. energy: -0.787 local terms energy: -256.092319 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -61.518 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -698.047634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.047634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.047634 (E_RNA) where: Base-Base interactions energy: -462.476 where: short stacking energy: -205.403 Base-Backbone interact. energy: -0.589 local terms energy: -234.981754 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -702.680061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.680061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.680061 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -241.909 Base-Backbone interact. energy: 1.846 local terms energy: -232.419005 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -73.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -517.453825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.453825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453825 (E_RNA) where: Base-Base interactions energy: -322.909 where: short stacking energy: -128.504 Base-Backbone interact. energy: -1.690 local terms energy: -192.855161 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -27.561 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: 459 Temperature: 1.250000 Total energy: -389.677698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.677698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.677698 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -116.010 Base-Backbone interact. energy: 1.996 local terms energy: -176.538723 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -231.850358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.850358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.850358 (E_RNA) where: Base-Base interactions energy: -99.594 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.750 local terms energy: -131.506282 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -0.537 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -203.010140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.010140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.010140 (E_RNA) where: Base-Base interactions energy: -87.809 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.294 local terms energy: -114.907932 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: 7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -908.675887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.675887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.675887 (E_RNA) where: Base-Base interactions energy: -623.430 where: short stacking energy: -258.633 Base-Backbone interact. energy: -0.436 local terms energy: -284.809792 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -79.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -915.236397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.236397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.236397 (E_RNA) where: Base-Base interactions energy: -640.874 where: short stacking energy: -276.345 Base-Backbone interact. energy: -1.328 local terms energy: -273.034969 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -44.849 tors. eta vs tors. theta energy: -78.146 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: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -850.557176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.557176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.557176 (E_RNA) where: Base-Base interactions energy: -571.769 where: short stacking energy: -268.955 Base-Backbone interact. energy: -0.288 local terms energy: -278.500782 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -78.889 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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -719.986450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.986450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.986450 (E_RNA) where: Base-Base interactions energy: -486.128 where: short stacking energy: -208.010 Base-Backbone interact. energy: -0.682 local terms energy: -233.176224 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -65.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -730.231973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.231973 (E_RNA) where: Base-Base interactions energy: -473.764 where: short stacking energy: -222.259 Base-Backbone interact. energy: -0.241 local terms energy: -256.226820 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -36.804 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -679.085837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.085837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.085837 (E_RNA) where: Base-Base interactions energy: -455.559 where: short stacking energy: -199.712 Base-Backbone interact. energy: 0.914 local terms energy: -224.441125 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -506.404318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.404318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.404318 (E_RNA) where: Base-Base interactions energy: -324.451 where: short stacking energy: -156.313 Base-Backbone interact. energy: 0.617 local terms energy: -182.570386 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -406.617870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.617870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.617870 (E_RNA) where: Base-Base interactions energy: -209.346 where: short stacking energy: -123.035 Base-Backbone interact. energy: -0.345 local terms energy: -196.926787 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -217.504433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.504433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.504433 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -65.112 Base-Backbone interact. energy: -0.017 local terms energy: -150.226411 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: 12.836 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -226.330203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.330203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.330203 (E_RNA) where: Base-Base interactions energy: -104.767 where: short stacking energy: -78.158 Base-Backbone interact. energy: -1.945 local terms energy: -119.617897 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: 10.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -902.633585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.633585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.633585 (E_RNA) where: Base-Base interactions energy: -627.738 where: short stacking energy: -253.626 Base-Backbone interact. energy: -0.681 local terms energy: -274.213912 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -76.457 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -908.695861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.695861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.695861 (E_RNA) where: Base-Base interactions energy: -630.287 where: short stacking energy: -266.602 Base-Backbone interact. energy: -1.367 local terms energy: -277.041565 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -834.362270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.362270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.362270 (E_RNA) where: Base-Base interactions energy: -568.524 where: short stacking energy: -255.709 Base-Backbone interact. energy: -0.498 local terms energy: -265.340249 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -57.831 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -79.582 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -733.355940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.355940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.355940 (E_RNA) where: Base-Base interactions energy: -496.972 where: short stacking energy: -225.312 Base-Backbone interact. energy: -1.226 local terms energy: -235.157355 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -752.878744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.878744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.878744 (E_RNA) where: Base-Base interactions energy: -508.150 where: short stacking energy: -235.011 Base-Backbone interact. energy: 0.506 local terms energy: -245.234693 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -692.194098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.194098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.194098 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -209.995 Base-Backbone interact. energy: 1.037 local terms energy: -223.457265 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -491.678442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.678442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.678442 (E_RNA) where: Base-Base interactions energy: -309.312 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.282 local terms energy: -182.084481 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -394.984429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.984429 (E_RNA) where: Base-Base interactions energy: -206.706 where: short stacking energy: -131.701 Base-Backbone interact. energy: -1.908 local terms energy: -186.370787 where: bonds (distance) C4'-P energy: -54.804 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -262.052601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.052601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.052601 (E_RNA) where: Base-Base interactions energy: -96.720 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.013 local terms energy: -165.320139 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -221.386953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.386953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.386953 (E_RNA) where: Base-Base interactions energy: -90.543 where: short stacking energy: -55.306 Base-Backbone interact. energy: 0.819 local terms energy: -131.662924 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: 12.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -924.965697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.965697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.965697 (E_RNA) where: Base-Base interactions energy: -649.563 where: short stacking energy: -276.312 Base-Backbone interact. energy: -1.104 local terms energy: -274.299110 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -81.744 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: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -890.589589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.589589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.589589 (E_RNA) where: Base-Base interactions energy: -618.714 where: short stacking energy: -259.123 Base-Backbone interact. energy: -0.732 local terms energy: -271.143460 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -75.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -820.078449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.078449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.078449 (E_RNA) where: Base-Base interactions energy: -562.729 where: short stacking energy: -247.925 Base-Backbone interact. energy: -2.777 local terms energy: -254.571728 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -71.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -747.635317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.635317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.635317 (E_RNA) where: Base-Base interactions energy: -492.390 where: short stacking energy: -230.150 Base-Backbone interact. energy: -0.237 local terms energy: -255.008637 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -689.633393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.633393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.633393 (E_RNA) where: Base-Base interactions energy: -456.738 where: short stacking energy: -200.128 Base-Backbone interact. energy: -0.487 local terms energy: -232.407898 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -735.382876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.382876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.382876 (E_RNA) where: Base-Base interactions energy: -503.644 where: short stacking energy: -207.182 Base-Backbone interact. energy: -2.796 local terms energy: -228.942880 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -65.655 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -461.886754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.886754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.886754 (E_RNA) where: Base-Base interactions energy: -269.451 where: short stacking energy: -117.762 Base-Backbone interact. energy: -1.183 local terms energy: -191.253375 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -366.186809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.186809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.186809 (E_RNA) where: Base-Base interactions energy: -197.310 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.120 local terms energy: -168.756697 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -24.290 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -258.478254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.478254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.478254 (E_RNA) where: Base-Base interactions energy: -114.363 where: short stacking energy: -62.133 Base-Backbone interact. energy: -1.675 local terms energy: -142.440338 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: 9.113 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: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -218.915687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.915687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.915687 (E_RNA) where: Base-Base interactions energy: -90.356 where: short stacking energy: -51.616 Base-Backbone interact. energy: 1.421 local terms energy: -129.980771 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -35.263 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: 9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -917.833517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.833517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.833517 (E_RNA) where: Base-Base interactions energy: -645.137 where: short stacking energy: -270.810 Base-Backbone interact. energy: -0.602 local terms energy: -272.094739 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -80.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -884.643323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.643323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.643323 (E_RNA) where: Base-Base interactions energy: -625.812 where: short stacking energy: -250.995 Base-Backbone interact. energy: -0.606 local terms energy: -258.225464 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -843.156370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.156370 (E_RNA) where: Base-Base interactions energy: -559.020 where: short stacking energy: -250.593 Base-Backbone interact. energy: -1.102 local terms energy: -283.034803 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -770.769672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.769672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.769672 (E_RNA) where: Base-Base interactions energy: -533.330 where: short stacking energy: -243.138 Base-Backbone interact. energy: 1.916 local terms energy: -239.355778 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -65.547 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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -710.882338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.882338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.882338 (E_RNA) where: Base-Base interactions energy: -461.928 where: short stacking energy: -218.740 Base-Backbone interact. energy: 0.662 local terms energy: -249.616588 where: bonds (distance) C4'-P energy: -51.271 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -72.006 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -698.538354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.538354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.538354 (E_RNA) where: Base-Base interactions energy: -475.781 where: short stacking energy: -202.540 Base-Backbone interact. energy: -1.111 local terms energy: -221.646051 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -465.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.146102 (E_RNA) where: Base-Base interactions energy: -278.538 where: short stacking energy: -143.897 Base-Backbone interact. energy: -1.159 local terms energy: -185.449039 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -23.961 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -383.219038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.219038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.219038 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -131.814 Base-Backbone interact. energy: -1.894 local terms energy: -151.040026 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -27.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -253.752571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.752571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.752571 (E_RNA) where: Base-Base interactions energy: -110.574 where: short stacking energy: -77.279 Base-Backbone interact. energy: 0.997 local terms energy: -144.175154 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -0.004 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: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -210.043045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.043045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.043045 (E_RNA) where: Base-Base interactions energy: -70.307 where: short stacking energy: -62.061 Base-Backbone interact. energy: 2.234 local terms energy: -141.970385 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -3.982 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -925.856735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.856735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.856735 (E_RNA) where: Base-Base interactions energy: -650.114 where: short stacking energy: -281.085 Base-Backbone interact. energy: -0.299 local terms energy: -275.443620 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -86.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -901.061333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.061333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.061333 (E_RNA) where: Base-Base interactions energy: -627.574 where: short stacking energy: -257.206 Base-Backbone interact. energy: 1.069 local terms energy: -274.556594 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -833.361935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.361935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.361935 (E_RNA) where: Base-Base interactions energy: -577.087 where: short stacking energy: -253.533 Base-Backbone interact. energy: -2.297 local terms energy: -253.978330 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -77.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -758.719394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.719394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.719394 (E_RNA) where: Base-Base interactions energy: -507.260 where: short stacking energy: -224.944 Base-Backbone interact. energy: -1.008 local terms energy: -250.451029 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -711.031891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.031891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.031891 (E_RNA) where: Base-Base interactions energy: -468.437 where: short stacking energy: -203.268 Base-Backbone interact. energy: -0.888 local terms energy: -241.706651 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -674.280373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.280373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.280373 (E_RNA) where: Base-Base interactions energy: -445.632 where: short stacking energy: -212.828 Base-Backbone interact. energy: -0.943 local terms energy: -227.704604 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -62.176 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: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -487.698482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.698482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698482 (E_RNA) where: Base-Base interactions energy: -298.669 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.644 local terms energy: -188.385688 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -376.694667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.694667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.694667 (E_RNA) where: Base-Base interactions energy: -212.579 where: short stacking energy: -126.204 Base-Backbone interact. energy: 1.198 local terms energy: -165.313393 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -269.614497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.614497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.614497 (E_RNA) where: Base-Base interactions energy: -113.413 where: short stacking energy: -83.442 Base-Backbone interact. energy: -0.247 local terms energy: -155.954423 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -221.629277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.629277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.629277 (E_RNA) where: Base-Base interactions energy: -78.731 where: short stacking energy: -69.391 Base-Backbone interact. energy: -1.172 local terms energy: -141.726369 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: 1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -918.305660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.305660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.305660 (E_RNA) where: Base-Base interactions energy: -629.781 where: short stacking energy: -270.112 Base-Backbone interact. energy: -1.247 local terms energy: -287.277437 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -55.780 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -81.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -887.133159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.133159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.133159 (E_RNA) where: Base-Base interactions energy: -627.368 where: short stacking energy: -274.237 Base-Backbone interact. energy: -1.802 local terms energy: -257.964034 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -839.569509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.569509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.569509 (E_RNA) where: Base-Base interactions energy: -563.581 where: short stacking energy: -250.419 Base-Backbone interact. energy: -1.005 local terms energy: -274.983385 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -772.492453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.492453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.492453 (E_RNA) where: Base-Base interactions energy: -513.576 where: short stacking energy: -233.609 Base-Backbone interact. energy: -0.368 local terms energy: -258.548357 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -72.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -746.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.864209 (E_RNA) where: Base-Base interactions energy: -496.355 where: short stacking energy: -227.074 Base-Backbone interact. energy: -0.457 local terms energy: -250.052373 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -664.635146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.635146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.635146 (E_RNA) where: Base-Base interactions energy: -457.938 where: short stacking energy: -202.899 Base-Backbone interact. energy: -0.087 local terms energy: -206.609706 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -29.679 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: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -467.804427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.804427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.804427 (E_RNA) where: Base-Base interactions energy: -281.517 where: short stacking energy: -128.108 Base-Backbone interact. energy: -1.076 local terms energy: -185.211185 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -311.001875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.001875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.001875 (E_RNA) where: Base-Base interactions energy: -141.095 where: short stacking energy: -94.185 Base-Backbone interact. energy: 1.728 local terms energy: -171.635449 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -346.376895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.376895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.376895 (E_RNA) where: Base-Base interactions energy: -184.330 where: short stacking energy: -92.947 Base-Backbone interact. energy: 1.328 local terms energy: -163.375215 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -14.774 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: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -221.670943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.670943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.670943 (E_RNA) where: Base-Base interactions energy: -76.962 where: short stacking energy: -71.935 Base-Backbone interact. energy: 0.566 local terms energy: -145.275096 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -913.425839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.425839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.425839 (E_RNA) where: Base-Base interactions energy: -634.516 where: short stacking energy: -274.286 Base-Backbone interact. energy: -0.674 local terms energy: -278.235548 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -918.145026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.145026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.145026 (E_RNA) where: Base-Base interactions energy: -633.834 where: short stacking energy: -274.980 Base-Backbone interact. energy: -0.757 local terms energy: -283.553679 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -85.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -856.881726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.881726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.881726 (E_RNA) where: Base-Base interactions energy: -581.342 where: short stacking energy: -269.324 Base-Backbone interact. energy: -0.205 local terms energy: -275.334712 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -80.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -770.530518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.530518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.530518 (E_RNA) where: Base-Base interactions energy: -515.549 where: short stacking energy: -247.299 Base-Backbone interact. energy: -0.336 local terms energy: -254.646015 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -73.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -771.077833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.077833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.077833 (E_RNA) where: Base-Base interactions energy: -515.924 where: short stacking energy: -236.417 Base-Backbone interact. energy: -0.838 local terms energy: -254.315580 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -694.464715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.464715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.464715 (E_RNA) where: Base-Base interactions energy: -472.175 where: short stacking energy: -227.212 Base-Backbone interact. energy: -1.520 local terms energy: -220.769528 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -459.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.413452 (E_RNA) where: Base-Base interactions energy: -272.072 where: short stacking energy: -128.330 Base-Backbone interact. energy: -2.250 local terms energy: -185.091283 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -310.920406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.920406 (E_RNA) where: Base-Base interactions energy: -149.304 where: short stacking energy: -92.761 Base-Backbone interact. energy: -1.845 local terms energy: -159.771656 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -248.725631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.725631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.725631 (E_RNA) where: Base-Base interactions energy: -116.123 where: short stacking energy: -74.098 Base-Backbone interact. energy: -1.135 local terms energy: -131.468036 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: 6.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -297.259120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.259120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.259120 (E_RNA) where: Base-Base interactions energy: -160.290 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.705 local terms energy: -136.264315 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -914.210824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.210824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.210824 (E_RNA) where: Base-Base interactions energy: -636.817 where: short stacking energy: -278.329 Base-Backbone interact. energy: -2.705 local terms energy: -274.689322 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -80.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -863.304961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.304961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.304961 (E_RNA) where: Base-Base interactions energy: -593.206 where: short stacking energy: -273.498 Base-Backbone interact. energy: -0.500 local terms energy: -269.598596 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -78.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -885.671627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.671627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.671627 (E_RNA) where: Base-Base interactions energy: -617.699 where: short stacking energy: -266.744 Base-Backbone interact. energy: -0.685 local terms energy: -267.287202 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -761.951457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.951457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.951457 (E_RNA) where: Base-Base interactions energy: -499.123 where: short stacking energy: -223.870 Base-Backbone interact. energy: -1.110 local terms energy: -261.719266 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -752.276996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.276996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.276996 (E_RNA) where: Base-Base interactions energy: -506.223 where: short stacking energy: -236.006 Base-Backbone interact. energy: 1.475 local terms energy: -247.528697 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -70.961 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: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -726.234930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.234930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.234930 (E_RNA) where: Base-Base interactions energy: -477.692 where: short stacking energy: -231.620 Base-Backbone interact. energy: -1.419 local terms energy: -247.124330 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -72.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -482.267583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.267583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.267583 (E_RNA) where: Base-Base interactions energy: -291.858 where: short stacking energy: -149.128 Base-Backbone interact. energy: -1.059 local terms energy: -189.350291 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -33.508 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -242.089816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.089816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.089816 (E_RNA) where: Base-Base interactions energy: -91.330 where: short stacking energy: -74.457 Base-Backbone interact. energy: 1.013 local terms energy: -151.772957 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -282.748866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.748866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.748866 (E_RNA) where: Base-Base interactions energy: -114.125 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.997 local terms energy: -167.627572 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -6.505 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: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -278.133121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.133121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.133121 (E_RNA) where: Base-Base interactions energy: -151.394 where: short stacking energy: -86.344 Base-Backbone interact. energy: 1.755 local terms energy: -128.494040 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -6.925 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -918.519374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.519374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.519374 (E_RNA) where: Base-Base interactions energy: -648.608 where: short stacking energy: -262.403 Base-Backbone interact. energy: 0.306 local terms energy: -270.217066 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -72.006 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: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -842.478849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.478849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.478849 (E_RNA) where: Base-Base interactions energy: -570.948 where: short stacking energy: -260.026 Base-Backbone interact. energy: 1.081 local terms energy: -272.611898 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -896.853758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.853758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.853758 (E_RNA) where: Base-Base interactions energy: -618.985 where: short stacking energy: -267.592 Base-Backbone interact. energy: -0.587 local terms energy: -277.281569 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -783.918348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.918348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.918348 (E_RNA) where: Base-Base interactions energy: -532.008 where: short stacking energy: -229.126 Base-Backbone interact. energy: -0.196 local terms energy: -251.714287 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -735.177890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.177890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.177890 (E_RNA) where: Base-Base interactions energy: -489.328 where: short stacking energy: -217.846 Base-Backbone interact. energy: -0.545 local terms energy: -245.305337 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -755.564316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.564316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.564316 (E_RNA) where: Base-Base interactions energy: -502.084 where: short stacking energy: -239.912 Base-Backbone interact. energy: -0.327 local terms energy: -253.153974 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -75.699 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: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -472.062556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.062556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.062556 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -144.363 Base-Backbone interact. energy: -1.064 local terms energy: -200.485389 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -282.809401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.809401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.809401 (E_RNA) where: Base-Base interactions energy: -118.802 where: short stacking energy: -80.601 Base-Backbone interact. energy: -1.340 local terms energy: -162.666852 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -287.615736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.615736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.615736 (E_RNA) where: Base-Base interactions energy: -120.602 where: short stacking energy: -79.289 Base-Backbone interact. energy: -0.949 local terms energy: -166.065195 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -225.359014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.359014 (E_RNA) where: Base-Base interactions energy: -95.371 where: short stacking energy: -75.487 Base-Backbone interact. energy: -0.498 local terms energy: -129.490433 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: 4.097 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: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -925.016425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.016425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.016425 (E_RNA) where: Base-Base interactions energy: -645.403 where: short stacking energy: -275.972 Base-Backbone interact. energy: -0.972 local terms energy: -278.640915 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -78.864 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -900.322317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.322317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.322317 (E_RNA) where: Base-Base interactions energy: -621.906 where: short stacking energy: -261.620 Base-Backbone interact. energy: 0.047 local terms energy: -278.462514 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -78.155 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -841.911925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.911925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.911925 (E_RNA) where: Base-Base interactions energy: -584.872 where: short stacking energy: -276.151 Base-Backbone interact. energy: -0.150 local terms energy: -256.889882 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -77.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -819.274273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.274273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.274273 (E_RNA) where: Base-Base interactions energy: -557.408 where: short stacking energy: -233.310 Base-Backbone interact. energy: -1.282 local terms energy: -260.583515 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -716.210245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.210245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.210245 (E_RNA) where: Base-Base interactions energy: -475.501 where: short stacking energy: -214.985 Base-Backbone interact. energy: -0.368 local terms energy: -240.341246 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -723.900829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.900829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.900829 (E_RNA) where: Base-Base interactions energy: -491.261 where: short stacking energy: -227.406 Base-Backbone interact. energy: -0.145 local terms energy: -232.495289 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -487.420107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.420107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.420107 (E_RNA) where: Base-Base interactions energy: -300.365 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.737 local terms energy: -186.317650 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -332.375628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.375628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.375628 (E_RNA) where: Base-Base interactions energy: -177.083 where: short stacking energy: -95.002 Base-Backbone interact. energy: -1.137 local terms energy: -154.155493 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: 1.584 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -251.246002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.246002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.246002 (E_RNA) where: Base-Base interactions energy: -98.546 where: short stacking energy: -66.918 Base-Backbone interact. energy: -0.925 local terms energy: -151.774469 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -1.996 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -198.784732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.784732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.784732 (E_RNA) where: Base-Base interactions energy: -83.704 where: short stacking energy: -71.607 Base-Backbone interact. energy: 5.590 local terms energy: -120.671183 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -16.711 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -924.508168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.508168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.508168 (E_RNA) where: Base-Base interactions energy: -652.695 where: short stacking energy: -267.664 Base-Backbone interact. energy: -0.699 local terms energy: -271.114370 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -43.244 tors. eta vs tors. theta energy: -79.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -914.844403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.844403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.844403 (E_RNA) where: Base-Base interactions energy: -637.933 where: short stacking energy: -269.999 Base-Backbone interact. energy: -0.988 local terms energy: -275.923187 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -81.391 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: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -792.094944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.094944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.094944 (E_RNA) where: Base-Base interactions energy: -541.038 where: short stacking energy: -220.105 Base-Backbone interact. energy: -0.695 local terms energy: -250.362173 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -811.419205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.419205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.419205 (E_RNA) where: Base-Base interactions energy: -535.436 where: short stacking energy: -234.645 Base-Backbone interact. energy: -0.271 local terms energy: -275.712214 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -743.586235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.586235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.586235 (E_RNA) where: Base-Base interactions energy: -488.741 where: short stacking energy: -209.680 Base-Backbone interact. energy: -0.295 local terms energy: -254.550275 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -653.466976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.466976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.466976 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -196.489 Base-Backbone interact. energy: -0.535 local terms energy: -218.893215 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -560.383140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.383140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383140 (E_RNA) where: Base-Base interactions energy: -345.209 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.630 local terms energy: -214.544229 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -326.260682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.260682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.260682 (E_RNA) where: Base-Base interactions energy: -165.138 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.402 local terms energy: -160.720031 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -253.796760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.796760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.796760 (E_RNA) where: Base-Base interactions energy: -93.240 where: short stacking energy: -65.057 Base-Backbone interact. energy: -1.326 local terms energy: -159.231188 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -217.975177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.975177 (E_RNA) where: Base-Base interactions energy: -89.991 where: short stacking energy: -62.988 Base-Backbone interact. energy: -1.634 local terms energy: -126.350352 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -915.564659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.564659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.564659 (E_RNA) where: Base-Base interactions energy: -637.974 where: short stacking energy: -270.263 Base-Backbone interact. energy: 3.594 local terms energy: -281.184021 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -912.268003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.268003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.268003 (E_RNA) where: Base-Base interactions energy: -632.677 where: short stacking energy: -270.477 Base-Backbone interact. energy: -0.301 local terms energy: -279.289969 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -83.049 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -820.396081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.396081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.396081 (E_RNA) where: Base-Base interactions energy: -565.865 where: short stacking energy: -243.787 Base-Backbone interact. energy: 1.869 local terms energy: -256.400021 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -53.195 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -741.779927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.779927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.779927 (E_RNA) where: Base-Base interactions energy: -489.057 where: short stacking energy: -228.453 Base-Backbone interact. energy: -0.394 local terms energy: -252.328975 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -74.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -798.096215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.096215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.096215 (E_RNA) where: Base-Base interactions energy: -546.103 where: short stacking energy: -243.573 Base-Backbone interact. energy: -0.158 local terms energy: -251.835320 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -73.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -705.187457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.187457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.187457 (E_RNA) where: Base-Base interactions energy: -493.347 where: short stacking energy: -222.505 Base-Backbone interact. energy: 4.469 local terms energy: -216.310043 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -526.045343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.045343 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.476 local terms energy: -196.681294 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -345.095602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.095602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.095602 (E_RNA) where: Base-Base interactions energy: -168.257 where: short stacking energy: -110.731 Base-Backbone interact. energy: -1.267 local terms energy: -175.571346 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -46.888 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -20.596 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -227.365497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.365497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.365497 (E_RNA) where: Base-Base interactions energy: -107.119 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.971 local terms energy: -119.275921 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: 1.369 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: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -216.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.030866 (E_RNA) where: Base-Base interactions energy: -66.820 where: short stacking energy: -66.227 Base-Backbone interact. energy: -0.380 local terms energy: -148.831080 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: 1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -916.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.771178 (E_RNA) where: Base-Base interactions energy: -645.375 where: short stacking energy: -285.475 Base-Backbone interact. energy: 1.271 local terms energy: -272.667300 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -44.210 tors. eta vs tors. theta energy: -87.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -893.156239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.156239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.156239 (E_RNA) where: Base-Base interactions energy: -629.588 where: short stacking energy: -252.596 Base-Backbone interact. energy: -0.049 local terms energy: -263.519700 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -78.153 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: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -767.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.120625 (E_RNA) where: Base-Base interactions energy: -513.402 where: short stacking energy: -241.197 Base-Backbone interact. energy: -0.200 local terms energy: -253.518237 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -66.845 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: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -800.846820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.846820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.846820 (E_RNA) where: Base-Base interactions energy: -554.910 where: short stacking energy: -243.965 Base-Backbone interact. energy: -1.254 local terms energy: -244.683149 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -78.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -760.253319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.253319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.253319 (E_RNA) where: Base-Base interactions energy: -515.415 where: short stacking energy: -228.748 Base-Backbone interact. energy: -0.318 local terms energy: -244.521151 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -705.814920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.814920 (E_RNA) where: Base-Base interactions energy: -485.735 where: short stacking energy: -225.070 Base-Backbone interact. energy: 1.422 local terms energy: -221.501892 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -510.265303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.265303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265303 (E_RNA) where: Base-Base interactions energy: -337.369 where: short stacking energy: -150.052 Base-Backbone interact. energy: 1.492 local terms energy: -174.388785 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -397.536512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.536512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.536512 (E_RNA) where: Base-Base interactions energy: -219.792 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.714 local terms energy: -177.030066 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -229.021223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.021223 (E_RNA) where: Base-Base interactions energy: -102.266 where: short stacking energy: -56.593 Base-Backbone interact. energy: 2.517 local terms energy: -129.272384 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: 15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -247.316768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.316768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.316768 (E_RNA) where: Base-Base interactions energy: -90.106 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.829 local terms energy: -156.381426 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -4.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -921.226794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.226794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.226794 (E_RNA) where: Base-Base interactions energy: -647.295 where: short stacking energy: -285.160 Base-Backbone interact. energy: 0.693 local terms energy: -274.624461 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -83.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -915.099095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.099095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.099095 (E_RNA) where: Base-Base interactions energy: -649.863 where: short stacking energy: -258.295 Base-Backbone interact. energy: -1.235 local terms energy: -264.000637 where: bonds (distance) C4'-P energy: -52.584 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -77.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -770.074976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.074976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.074976 (E_RNA) where: Base-Base interactions energy: -506.191 where: short stacking energy: -220.111 Base-Backbone interact. energy: -0.308 local terms energy: -263.576264 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -774.260973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.260973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.260973 (E_RNA) where: Base-Base interactions energy: -516.621 where: short stacking energy: -221.798 Base-Backbone interact. energy: -0.142 local terms energy: -257.497300 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -770.977589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.977589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.977589 (E_RNA) where: Base-Base interactions energy: -528.132 where: short stacking energy: -230.280 Base-Backbone interact. energy: 0.854 local terms energy: -243.699558 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -718.771320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.771320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.771320 (E_RNA) where: Base-Base interactions energy: -484.004 where: short stacking energy: -221.008 Base-Backbone interact. energy: -1.166 local terms energy: -233.601279 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -499.069507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.069507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.069507 (E_RNA) where: Base-Base interactions energy: -319.229 where: short stacking energy: -151.872 Base-Backbone interact. energy: -2.010 local terms energy: -177.830514 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -380.655175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655175 (E_RNA) where: Base-Base interactions energy: -198.819 where: short stacking energy: -112.530 Base-Backbone interact. energy: 1.284 local terms energy: -183.119972 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -237.478293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.478293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.478293 (E_RNA) where: Base-Base interactions energy: -87.099 where: short stacking energy: -73.954 Base-Backbone interact. energy: 1.118 local terms energy: -151.497064 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -204.264338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.264338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.264338 (E_RNA) where: Base-Base interactions energy: -67.528 where: short stacking energy: -61.744 Base-Backbone interact. energy: -0.148 local terms energy: -136.589057 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: 8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -924.711400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.711400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.711400 (E_RNA) where: Base-Base interactions energy: -645.296 where: short stacking energy: -270.640 Base-Backbone interact. energy: 6.336 local terms energy: -285.751244 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -82.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -899.236150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.236150 (E_RNA) where: Base-Base interactions energy: -625.877 where: short stacking energy: -263.111 Base-Backbone interact. energy: 0.567 local terms energy: -273.925910 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -75.600 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -826.286708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.286708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.286708 (E_RNA) where: Base-Base interactions energy: -564.886 where: short stacking energy: -263.999 Base-Backbone interact. energy: -0.658 local terms energy: -260.742586 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -732.385774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.385774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.385774 (E_RNA) where: Base-Base interactions energy: -488.481 where: short stacking energy: -224.788 Base-Backbone interact. energy: -1.371 local terms energy: -242.534120 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -738.589654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.589654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.589654 (E_RNA) where: Base-Base interactions energy: -499.024 where: short stacking energy: -236.549 Base-Backbone interact. energy: -0.302 local terms energy: -239.263553 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -72.455 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -749.645414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.645414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.645414 (E_RNA) where: Base-Base interactions energy: -518.535 where: short stacking energy: -230.030 Base-Backbone interact. energy: -0.186 local terms energy: -230.924008 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -68.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -513.365361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.365361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.365361 (E_RNA) where: Base-Base interactions energy: -314.241 where: short stacking energy: -155.558 Base-Backbone interact. energy: 0.483 local terms energy: -199.606960 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -384.995029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.995029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.995029 (E_RNA) where: Base-Base interactions energy: -215.529 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.852 local terms energy: -168.613463 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -34.919 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -230.831912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.831912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.831912 (E_RNA) where: Base-Base interactions energy: -91.675 where: short stacking energy: -90.731 Base-Backbone interact. energy: 0.498 local terms energy: -139.654888 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: 2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -222.092485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.092485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.092485 (E_RNA) where: Base-Base interactions energy: -73.456 where: short stacking energy: -70.130 Base-Backbone interact. energy: -0.705 local terms energy: -147.930720 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -929.887662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.887662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.887662 (E_RNA) where: Base-Base interactions energy: -643.523 where: short stacking energy: -266.079 Base-Backbone interact. energy: -0.548 local terms energy: -285.816591 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -49.683 tors. eta vs tors. theta energy: -80.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -903.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.846099 (E_RNA) where: Base-Base interactions energy: -629.544 where: short stacking energy: -267.180 Base-Backbone interact. energy: -0.704 local terms energy: -273.598903 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -81.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -839.977390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.977390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.977390 (E_RNA) where: Base-Base interactions energy: -571.824 where: short stacking energy: -247.021 Base-Backbone interact. energy: -0.408 local terms energy: -267.745856 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -773.123040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.123040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.123040 (E_RNA) where: Base-Base interactions energy: -511.775 where: short stacking energy: -238.721 Base-Backbone interact. energy: -0.197 local terms energy: -261.151001 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -73.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -724.731047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.731047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.731047 (E_RNA) where: Base-Base interactions energy: -480.246 where: short stacking energy: -218.581 Base-Backbone interact. energy: -0.857 local terms energy: -243.627491 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -60.360 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: 475 Temperature: 1.150000 Total energy: -761.217986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.217986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.217986 (E_RNA) where: Base-Base interactions energy: -531.743 where: short stacking energy: -249.325 Base-Backbone interact. energy: 0.811 local terms energy: -230.285619 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -503.890900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.890900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.890900 (E_RNA) where: Base-Base interactions energy: -336.456 where: short stacking energy: -157.560 Base-Backbone interact. energy: -1.741 local terms energy: -165.693954 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -32.845 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: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -352.902018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.902018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.902018 (E_RNA) where: Base-Base interactions energy: -189.776 where: short stacking energy: -109.282 Base-Backbone interact. energy: 0.350 local terms energy: -163.475927 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -239.387290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.387290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.387290 (E_RNA) where: Base-Base interactions energy: -100.590 where: short stacking energy: -73.265 Base-Backbone interact. energy: -1.394 local terms energy: -137.402510 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -213.495437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.495437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.495437 (E_RNA) where: Base-Base interactions energy: -75.592 where: short stacking energy: -68.083 Base-Backbone interact. energy: -1.159 local terms energy: -136.745011 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: 3.044 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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -943.051227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.051227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.051227 (E_RNA) where: Base-Base interactions energy: -653.787 where: short stacking energy: -270.840 Base-Backbone interact. energy: -1.696 local terms energy: -287.567972 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -61.004 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -81.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -878.748468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.748468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.748468 (E_RNA) where: Base-Base interactions energy: -609.203 where: short stacking energy: -257.948 Base-Backbone interact. energy: -1.223 local terms energy: -268.322758 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -71.094 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -826.436715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.436715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.436715 (E_RNA) where: Base-Base interactions energy: -550.395 where: short stacking energy: -241.033 Base-Backbone interact. energy: -0.273 local terms energy: -275.769161 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -778.172819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.172819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.172819 (E_RNA) where: Base-Base interactions energy: -523.463 where: short stacking energy: -245.811 Base-Backbone interact. energy: -0.030 local terms energy: -254.679616 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -802.803924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.803924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.803924 (E_RNA) where: Base-Base interactions energy: -548.987 where: short stacking energy: -249.358 Base-Backbone interact. energy: -0.494 local terms energy: -253.322670 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -688.368455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.368455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.368455 (E_RNA) where: Base-Base interactions energy: -474.013 where: short stacking energy: -218.358 Base-Backbone interact. energy: -1.340 local terms energy: -213.015603 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -484.731916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.731916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.731916 (E_RNA) where: Base-Base interactions energy: -306.487 where: short stacking energy: -158.879 Base-Backbone interact. energy: 3.249 local terms energy: -181.493939 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -344.978464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.978464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.978464 (E_RNA) where: Base-Base interactions energy: -186.094 where: short stacking energy: -99.467 Base-Backbone interact. energy: 0.537 local terms energy: -159.421458 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -249.007212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.007212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.007212 (E_RNA) where: Base-Base interactions energy: -105.424 where: short stacking energy: -67.340 Base-Backbone interact. energy: 0.282 local terms energy: -143.865374 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: 8.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -207.272012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.272012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.272012 (E_RNA) where: Base-Base interactions energy: -63.687 where: short stacking energy: -50.497 Base-Backbone interact. energy: 1.215 local terms energy: -144.799905 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: 13.935 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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -924.570855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.570855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.570855 (E_RNA) where: Base-Base interactions energy: -639.068 where: short stacking energy: -285.517 Base-Backbone interact. energy: -0.353 local terms energy: -285.149507 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -85.122 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -907.605526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.605526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.605526 (E_RNA) where: Base-Base interactions energy: -635.760 where: short stacking energy: -279.077 Base-Backbone interact. energy: -0.157 local terms energy: -271.688672 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -81.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -837.038547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.038547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.038547 (E_RNA) where: Base-Base interactions energy: -568.074 where: short stacking energy: -236.589 Base-Backbone interact. energy: -1.192 local terms energy: -267.772855 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -73.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -771.642809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.642809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.642809 (E_RNA) where: Base-Base interactions energy: -513.793 where: short stacking energy: -232.444 Base-Backbone interact. energy: 1.847 local terms energy: -259.697097 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -68.558 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: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -771.643240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.643240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.643240 (E_RNA) where: Base-Base interactions energy: -511.789 where: short stacking energy: -222.293 Base-Backbone interact. energy: 0.523 local terms energy: -260.376994 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -58.528 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -694.738534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.738534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.738534 (E_RNA) where: Base-Base interactions energy: -471.094 where: short stacking energy: -206.740 Base-Backbone interact. energy: -1.341 local terms energy: -222.303920 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -55.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -476.539853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.539853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539853 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -134.636 Base-Backbone interact. energy: 0.697 local terms energy: -180.045687 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -345.302170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.302170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302170 (E_RNA) where: Base-Base interactions energy: -161.132 where: short stacking energy: -98.896 Base-Backbone interact. energy: -0.546 local terms energy: -183.623894 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -237.903423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.903423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.903423 (E_RNA) where: Base-Base interactions energy: -96.904 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.202 local terms energy: -140.797289 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: 6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -221.752139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.752139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.752139 (E_RNA) where: Base-Base interactions energy: -78.379 where: short stacking energy: -60.381 Base-Backbone interact. energy: 0.859 local terms energy: -144.232147 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -4.595 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: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -916.272675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.272675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.272675 (E_RNA) where: Base-Base interactions energy: -619.623 where: short stacking energy: -289.293 Base-Backbone interact. energy: -1.466 local terms energy: -295.184490 where: bonds (distance) C4'-P energy: -53.794 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -46.899 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -906.157534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.157534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.157534 (E_RNA) where: Base-Base interactions energy: -634.103 where: short stacking energy: -280.796 Base-Backbone interact. energy: -0.215 local terms energy: -271.839496 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -780.092309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.092309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.092309 (E_RNA) where: Base-Base interactions energy: -525.533 where: short stacking energy: -237.174 Base-Backbone interact. energy: -1.575 local terms energy: -252.984346 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -63.727 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -742.853884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.853884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.853884 (E_RNA) where: Base-Base interactions energy: -497.817 where: short stacking energy: -221.212 Base-Backbone interact. energy: -1.643 local terms energy: -243.393341 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -56.511 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -58.397 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -754.487659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.487659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.487659 (E_RNA) where: Base-Base interactions energy: -519.098 where: short stacking energy: -222.432 Base-Backbone interact. energy: -0.627 local terms energy: -234.762556 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -708.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.695537 (E_RNA) where: Base-Base interactions energy: -474.341 where: short stacking energy: -209.508 Base-Backbone interact. energy: -0.877 local terms energy: -233.476982 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -55.949 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: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -469.947840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.947840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.947840 (E_RNA) where: Base-Base interactions energy: -291.208 where: short stacking energy: -127.826 Base-Backbone interact. energy: 0.889 local terms energy: -179.628945 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -327.627779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.627779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.627779 (E_RNA) where: Base-Base interactions energy: -145.104 where: short stacking energy: -71.318 Base-Backbone interact. energy: -4.125 local terms energy: -178.399204 where: bonds (distance) C4'-P energy: -49.538 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -5.933 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -224.098884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.098884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.098884 (E_RNA) where: Base-Base interactions energy: -74.188 where: short stacking energy: -69.183 Base-Backbone interact. energy: -0.441 local terms energy: -149.469937 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: 1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -205.588159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588159 (E_RNA) where: Base-Base interactions energy: -71.894 where: short stacking energy: -55.381 Base-Backbone interact. energy: -1.779 local terms energy: -131.915944 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -4.117 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -934.074736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.074736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.074736 (E_RNA) where: Base-Base interactions energy: -652.628 where: short stacking energy: -283.650 Base-Backbone interact. energy: 0.466 local terms energy: -281.912530 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -81.192 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: 479 Temperature: 0.950000 Total energy: -898.974623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.974623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.974623 (E_RNA) where: Base-Base interactions energy: -622.646 where: short stacking energy: -266.176 Base-Backbone interact. energy: -1.007 local terms energy: -275.320951 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -61.031 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -77.551 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -793.979821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.979821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.979821 (E_RNA) where: Base-Base interactions energy: -529.582 where: short stacking energy: -235.968 Base-Backbone interact. energy: 0.488 local terms energy: -264.886109 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -73.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -774.846556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.846556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.846556 (E_RNA) where: Base-Base interactions energy: -525.489 where: short stacking energy: -225.877 Base-Backbone interact. energy: -2.139 local terms energy: -247.218636 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -67.705 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: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -730.236468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.236468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.236468 (E_RNA) where: Base-Base interactions energy: -480.106 where: short stacking energy: -215.483 Base-Backbone interact. energy: 0.407 local terms energy: -250.537817 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -67.491 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: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -700.633052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.633052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.633052 (E_RNA) where: Base-Base interactions energy: -487.277 where: short stacking energy: -224.884 Base-Backbone interact. energy: -0.739 local terms energy: -212.616474 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -487.283519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.283519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283519 (E_RNA) where: Base-Base interactions energy: -284.113 where: short stacking energy: -144.245 Base-Backbone interact. energy: -2.281 local terms energy: -200.889441 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -36.522 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: 479 Temperature: 1.250000 Total energy: -388.737168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.737168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.737168 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -114.146 Base-Backbone interact. energy: -1.746 local terms energy: -180.398933 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -258.719591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.719591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.719591 (E_RNA) where: Base-Base interactions energy: -116.182 where: short stacking energy: -87.109 Base-Backbone interact. energy: -1.034 local terms energy: -141.504311 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -216.849985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.849985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.849985 (E_RNA) where: Base-Base interactions energy: -83.001 where: short stacking energy: -66.644 Base-Backbone interact. energy: 4.745 local terms energy: -138.593746 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: 4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -932.010069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.010069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.010069 (E_RNA) where: Base-Base interactions energy: -650.971 where: short stacking energy: -280.830 Base-Backbone interact. energy: -0.692 local terms energy: -280.347472 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -82.618 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: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -901.127321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.127321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.127321 (E_RNA) where: Base-Base interactions energy: -629.444 where: short stacking energy: -250.678 Base-Backbone interact. energy: -0.631 local terms energy: -271.052890 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -73.231 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -803.268159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.268159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.268159 (E_RNA) where: Base-Base interactions energy: -541.374 where: short stacking energy: -245.573 Base-Backbone interact. energy: -0.266 local terms energy: -261.627583 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -43.901 tors. eta vs tors. theta energy: -74.899 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -770.892032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.892032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.892032 (E_RNA) where: Base-Base interactions energy: -515.849 where: short stacking energy: -219.468 Base-Backbone interact. energy: -0.438 local terms energy: -254.604946 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -69.059 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -712.778250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.778250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.778250 (E_RNA) where: Base-Base interactions energy: -485.598 where: short stacking energy: -214.366 Base-Backbone interact. energy: 3.195 local terms energy: -230.376038 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -710.675156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.675156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.675156 (E_RNA) where: Base-Base interactions energy: -481.808 where: short stacking energy: -213.825 Base-Backbone interact. energy: -0.837 local terms energy: -228.030959 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -466.413833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.413833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.413833 (E_RNA) where: Base-Base interactions energy: -268.317 where: short stacking energy: -131.034 Base-Backbone interact. energy: -1.885 local terms energy: -196.211332 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -348.725474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.725474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.725474 (E_RNA) where: Base-Base interactions energy: -188.943 where: short stacking energy: -102.951 Base-Backbone interact. energy: 0.198 local terms energy: -159.980589 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -12.172 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: 480 Temperature: 1.300000 Total energy: -233.940744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.940744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.940744 (E_RNA) where: Base-Base interactions energy: -105.129 where: short stacking energy: -72.265 Base-Backbone interact. energy: -2.044 local terms energy: -126.766982 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: 9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -204.126567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.126567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.126567 (E_RNA) where: Base-Base interactions energy: -77.070 where: short stacking energy: -64.491 Base-Backbone interact. energy: 0.688 local terms energy: -127.743926 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: 1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -937.230965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.230965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.230965 (E_RNA) where: Base-Base interactions energy: -656.317 where: short stacking energy: -271.654 Base-Backbone interact. energy: 0.757 local terms energy: -281.671154 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -38.055 tors. eta vs tors. theta energy: -78.401 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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -903.338360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.338360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.338360 (E_RNA) where: Base-Base interactions energy: -629.351 where: short stacking energy: -268.498 Base-Backbone interact. energy: -0.933 local terms energy: -273.054498 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -793.879257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.879257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.879257 (E_RNA) where: Base-Base interactions energy: -540.267 where: short stacking energy: -228.960 Base-Backbone interact. energy: -1.939 local terms energy: -251.673880 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -764.534376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.534376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.534376 (E_RNA) where: Base-Base interactions energy: -518.503 where: short stacking energy: -238.324 Base-Backbone interact. energy: -0.437 local terms energy: -245.594168 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -71.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -689.546325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.546325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.546325 (E_RNA) where: Base-Base interactions energy: -463.602 where: short stacking energy: -195.352 Base-Backbone interact. energy: -1.260 local terms energy: -224.684124 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -46.260 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -705.913560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.913560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.913560 (E_RNA) where: Base-Base interactions energy: -460.128 where: short stacking energy: -207.130 Base-Backbone interact. energy: 0.665 local terms energy: -246.450857 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -507.412510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.412510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412510 (E_RNA) where: Base-Base interactions energy: -320.797 where: short stacking energy: -154.131 Base-Backbone interact. energy: 1.213 local terms energy: -187.828770 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -30.767 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: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -338.583203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.583203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583203 (E_RNA) where: Base-Base interactions energy: -175.590 where: short stacking energy: -106.314 Base-Backbone interact. energy: 1.342 local terms energy: -164.334634 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -11.515 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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -232.397619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.397619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.397619 (E_RNA) where: Base-Base interactions energy: -91.878 where: short stacking energy: -69.513 Base-Backbone interact. energy: -1.595 local terms energy: -138.924649 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: 9.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -231.457955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.457955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.457955 (E_RNA) where: Base-Base interactions energy: -90.531 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.418 local terms energy: -140.508784 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: 11.938 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -908.785188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.785188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.785188 (E_RNA) where: Base-Base interactions energy: -628.159 where: short stacking energy: -271.656 Base-Backbone interact. energy: -0.308 local terms energy: -280.317760 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -73.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -921.621494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.621494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.621494 (E_RNA) where: Base-Base interactions energy: -650.678 where: short stacking energy: -281.932 Base-Backbone interact. energy: -0.448 local terms energy: -270.495228 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -810.924622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.924622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.924622 (E_RNA) where: Base-Base interactions energy: -552.483 where: short stacking energy: -250.218 Base-Backbone interact. energy: -0.135 local terms energy: -258.306498 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -77.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -741.431935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.431935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.431935 (E_RNA) where: Base-Base interactions energy: -515.528 where: short stacking energy: -231.324 Base-Backbone interact. energy: -0.376 local terms energy: -225.527133 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -711.712838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.712838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.712838 (E_RNA) where: Base-Base interactions energy: -487.233 where: short stacking energy: -228.626 Base-Backbone interact. energy: -0.614 local terms energy: -223.866050 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -59.465 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -657.676177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.676177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.676177 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -180.636 Base-Backbone interact. energy: -1.081 local terms energy: -227.389904 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -518.103339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103339 (E_RNA) where: Base-Base interactions energy: -341.917 where: short stacking energy: -144.858 Base-Backbone interact. energy: -1.654 local terms energy: -174.532010 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -352.218738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.218738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.218738 (E_RNA) where: Base-Base interactions energy: -191.580 where: short stacking energy: -98.318 Base-Backbone interact. energy: 1.309 local terms energy: -161.947368 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -298.795270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.795270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.795270 (E_RNA) where: Base-Base interactions energy: -141.874 where: short stacking energy: -73.962 Base-Backbone interact. energy: -1.275 local terms energy: -155.646982 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -223.815504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.815504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.815504 (E_RNA) where: Base-Base interactions energy: -76.589 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.691 local terms energy: -146.536282 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -903.910243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.910243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.910243 (E_RNA) where: Base-Base interactions energy: -636.678 where: short stacking energy: -263.864 Base-Backbone interact. energy: 0.297 local terms energy: -267.528851 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -73.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -925.667509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.667509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.667509 (E_RNA) where: Base-Base interactions energy: -659.307 where: short stacking energy: -253.407 Base-Backbone interact. energy: 3.994 local terms energy: -270.354612 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -76.738 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -816.905917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.905917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.905917 (E_RNA) where: Base-Base interactions energy: -536.433 where: short stacking energy: -244.757 Base-Backbone interact. energy: 0.270 local terms energy: -280.742929 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -758.290755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.290755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.290755 (E_RNA) where: Base-Base interactions energy: -507.632 where: short stacking energy: -231.899 Base-Backbone interact. energy: -0.721 local terms energy: -249.937741 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -64.741 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -727.775826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.775826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.775826 (E_RNA) where: Base-Base interactions energy: -502.144 where: short stacking energy: -221.572 Base-Backbone interact. energy: -1.342 local terms energy: -224.289718 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -670.404295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.404295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.404295 (E_RNA) where: Base-Base interactions energy: -453.483 where: short stacking energy: -206.850 Base-Backbone interact. energy: -0.240 local terms energy: -216.681878 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -65.780 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: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -522.789885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.789885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.789885 (E_RNA) where: Base-Base interactions energy: -347.245 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.810 local terms energy: -174.734634 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -34.224 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: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -336.375576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.375576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.375576 (E_RNA) where: Base-Base interactions energy: -184.850 where: short stacking energy: -98.125 Base-Backbone interact. energy: 2.728 local terms energy: -154.253423 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -274.504130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.504130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.504130 (E_RNA) where: Base-Base interactions energy: -124.128 where: short stacking energy: -96.846 Base-Backbone interact. energy: 0.118 local terms energy: -150.494269 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -209.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.187209 (E_RNA) where: Base-Base interactions energy: -70.243 where: short stacking energy: -59.401 Base-Backbone interact. energy: 1.577 local terms energy: -140.520416 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: 5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -926.334442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.334442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.334442 (E_RNA) where: Base-Base interactions energy: -636.411 where: short stacking energy: -276.157 Base-Backbone interact. energy: -0.431 local terms energy: -289.492418 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -78.276 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -897.468756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.468756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.468756 (E_RNA) where: Base-Base interactions energy: -616.191 where: short stacking energy: -269.051 Base-Backbone interact. energy: -1.318 local terms energy: -279.959790 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -821.549774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.549774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.549774 (E_RNA) where: Base-Base interactions energy: -561.828 where: short stacking energy: -269.447 Base-Backbone interact. energy: -0.269 local terms energy: -259.452585 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -76.967 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: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -753.932597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.932597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.932597 (E_RNA) where: Base-Base interactions energy: -515.550 where: short stacking energy: -230.663 Base-Backbone interact. energy: -1.372 local terms energy: -237.010744 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -721.610576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.610576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.610576 (E_RNA) where: Base-Base interactions energy: -479.001 where: short stacking energy: -216.233 Base-Backbone interact. energy: -0.264 local terms energy: -242.346120 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -66.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -660.537876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.537876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.537876 (E_RNA) where: Base-Base interactions energy: -440.376 where: short stacking energy: -229.388 Base-Backbone interact. energy: -0.940 local terms energy: -219.221391 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -34.068 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -511.397051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.397051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397051 (E_RNA) where: Base-Base interactions energy: -317.931 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.277 local terms energy: -193.189780 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -31.268 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -348.606499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.606499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.606499 (E_RNA) where: Base-Base interactions energy: -184.089 where: short stacking energy: -106.472 Base-Backbone interact. energy: 0.328 local terms energy: -164.845188 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -264.231426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.231426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.231426 (E_RNA) where: Base-Base interactions energy: -119.162 where: short stacking energy: -81.647 Base-Backbone interact. energy: -0.916 local terms energy: -144.153227 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: 2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -213.728162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.728162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.728162 (E_RNA) where: Base-Base interactions energy: -76.578 where: short stacking energy: -60.887 Base-Backbone interact. energy: 0.508 local terms energy: -137.658109 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -930.203808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.203808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.203808 (E_RNA) where: Base-Base interactions energy: -656.672 where: short stacking energy: -280.301 Base-Backbone interact. energy: -0.559 local terms energy: -272.972478 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -79.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -912.671235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.671235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.671235 (E_RNA) where: Base-Base interactions energy: -639.391 where: short stacking energy: -270.582 Base-Backbone interact. energy: 0.216 local terms energy: -273.495516 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -55.547 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -77.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -817.815827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.815827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.815827 (E_RNA) where: Base-Base interactions energy: -561.120 where: short stacking energy: -254.641 Base-Backbone interact. energy: -0.890 local terms energy: -255.806120 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -740.833533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.833533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.833533 (E_RNA) where: Base-Base interactions energy: -472.941 where: short stacking energy: -207.074 Base-Backbone interact. energy: -0.588 local terms energy: -267.304389 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -69.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -692.321438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.321438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.321438 (E_RNA) where: Base-Base interactions energy: -469.005 where: short stacking energy: -191.950 Base-Backbone interact. energy: -0.256 local terms energy: -223.061098 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -695.103518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.103518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.103518 (E_RNA) where: Base-Base interactions energy: -454.671 where: short stacking energy: -191.768 Base-Backbone interact. energy: -0.560 local terms energy: -239.872632 where: bonds (distance) C4'-P energy: -49.481 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -513.286697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.286697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.286697 (E_RNA) where: Base-Base interactions energy: -326.979 where: short stacking energy: -153.900 Base-Backbone interact. energy: 0.769 local terms energy: -187.077004 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -33.814 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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -369.977278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.977278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.977278 (E_RNA) where: Base-Base interactions energy: -201.199 where: short stacking energy: -120.668 Base-Backbone interact. energy: -0.221 local terms energy: -168.557035 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -253.274555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.274555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.274555 (E_RNA) where: Base-Base interactions energy: -131.815 where: short stacking energy: -63.349 Base-Backbone interact. energy: -1.281 local terms energy: -120.178834 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: 12.013 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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -243.628209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.628209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.628209 (E_RNA) where: Base-Base interactions energy: -100.355 where: short stacking energy: -69.061 Base-Backbone interact. energy: -1.282 local terms energy: -141.990601 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -5.031 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: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -926.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.866870 (E_RNA) where: Base-Base interactions energy: -639.888 where: short stacking energy: -276.761 Base-Backbone interact. energy: -1.041 local terms energy: -285.937521 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -59.763 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -81.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -897.989987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.989987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.989987 (E_RNA) where: Base-Base interactions energy: -637.749 where: short stacking energy: -273.004 Base-Backbone interact. energy: -0.336 local terms energy: -259.904118 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -74.657 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -814.340649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.340649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.340649 (E_RNA) where: Base-Base interactions energy: -562.402 where: short stacking energy: -250.687 Base-Backbone interact. energy: -0.279 local terms energy: -251.659569 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -746.649901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.649901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.649901 (E_RNA) where: Base-Base interactions energy: -493.825 where: short stacking energy: -218.999 Base-Backbone interact. energy: -1.148 local terms energy: -251.677795 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -66.354 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: 486 Temperature: 1.100000 Total energy: -705.517321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.517321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.517321 (E_RNA) where: Base-Base interactions energy: -466.737 where: short stacking energy: -231.093 Base-Backbone interact. energy: -0.041 local terms energy: -238.739178 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -709.954999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.954999 (E_RNA) where: Base-Base interactions energy: -497.340 where: short stacking energy: -202.363 Base-Backbone interact. energy: -0.383 local terms energy: -212.231956 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -467.071736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.071736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.071736 (E_RNA) where: Base-Base interactions energy: -273.684 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.911 local terms energy: -192.476596 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -382.564549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.564549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.564549 (E_RNA) where: Base-Base interactions energy: -220.629 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.256 local terms energy: -161.679900 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -220.046869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.046869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.046869 (E_RNA) where: Base-Base interactions energy: -80.688 where: short stacking energy: -77.982 Base-Backbone interact. energy: -0.852 local terms energy: -138.507389 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: 0.095 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: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -223.247272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.247272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.247272 (E_RNA) where: Base-Base interactions energy: -79.713 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.950 local terms energy: -142.584532 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -10.464 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -906.357060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.357060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.357060 (E_RNA) where: Base-Base interactions energy: -625.022 where: short stacking energy: -271.161 Base-Backbone interact. energy: -2.381 local terms energy: -278.954117 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -57.885 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -79.573 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -912.784261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.784261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.784261 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -274.947 Base-Backbone interact. energy: -1.089 local terms energy: -279.701888 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -80.738 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -823.724996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.724996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.724996 (E_RNA) where: Base-Base interactions energy: -555.695 where: short stacking energy: -255.775 Base-Backbone interact. energy: -1.407 local terms energy: -266.623085 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -75.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -758.110317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.110317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.110317 (E_RNA) where: Base-Base interactions energy: -508.816 where: short stacking energy: -223.697 Base-Backbone interact. energy: -0.843 local terms energy: -248.451005 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -70.059 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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -733.669261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.669261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.669261 (E_RNA) where: Base-Base interactions energy: -485.960 where: short stacking energy: -223.947 Base-Backbone interact. energy: -0.221 local terms energy: -247.487914 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -57.894 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -700.533706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.533706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.533706 (E_RNA) where: Base-Base interactions energy: -465.277 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.164 local terms energy: -235.092468 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -489.746115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.746115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746115 (E_RNA) where: Base-Base interactions energy: -309.296 where: short stacking energy: -136.214 Base-Backbone interact. energy: 1.414 local terms energy: -181.864009 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -404.073791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.073791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.073791 (E_RNA) where: Base-Base interactions energy: -221.562 where: short stacking energy: -123.547 Base-Backbone interact. energy: -1.523 local terms energy: -180.989051 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -251.276170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.276170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.276170 (E_RNA) where: Base-Base interactions energy: -100.458 where: short stacking energy: -81.970 Base-Backbone interact. energy: 0.657 local terms energy: -151.474883 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -8.741 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: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -227.098168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.098168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.098168 (E_RNA) where: Base-Base interactions energy: -73.028 where: short stacking energy: -56.748 Base-Backbone interact. energy: 6.001 local terms energy: -160.070790 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -921.954033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.954033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.954033 (E_RNA) where: Base-Base interactions energy: -639.453 where: short stacking energy: -268.347 Base-Backbone interact. energy: -0.072 local terms energy: -282.429047 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -890.543456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.543456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.543456 (E_RNA) where: Base-Base interactions energy: -628.473 where: short stacking energy: -268.798 Base-Backbone interact. energy: 0.140 local terms energy: -262.210779 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -792.847083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.847083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.847083 (E_RNA) where: Base-Base interactions energy: -540.530 where: short stacking energy: -237.573 Base-Backbone interact. energy: -1.162 local terms energy: -251.154622 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -749.545352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.545352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.545352 (E_RNA) where: Base-Base interactions energy: -512.330 where: short stacking energy: -233.302 Base-Backbone interact. energy: -0.853 local terms energy: -236.362239 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -723.145099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.145099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.145099 (E_RNA) where: Base-Base interactions energy: -493.337 where: short stacking energy: -211.869 Base-Backbone interact. energy: -1.123 local terms energy: -228.685146 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -53.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -708.870542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.870542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.870542 (E_RNA) where: Base-Base interactions energy: -476.134 where: short stacking energy: -215.827 Base-Backbone interact. energy: 0.528 local terms energy: -233.264718 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -65.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -487.883627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.883627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.883627 (E_RNA) where: Base-Base interactions energy: -296.628 where: short stacking energy: -138.874 Base-Backbone interact. energy: -1.658 local terms energy: -189.597860 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -20.566 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -405.821900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.821900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.821900 (E_RNA) where: Base-Base interactions energy: -225.741 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.006 local terms energy: -180.075144 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -19.970 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -227.317933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.317933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.317933 (E_RNA) where: Base-Base interactions energy: -88.900 where: short stacking energy: -77.589 Base-Backbone interact. energy: -1.496 local terms energy: -136.921155 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: 1.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -210.618750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.618750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.618750 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -50.838 Base-Backbone interact. energy: -0.311 local terms energy: -146.474642 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -916.493547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.493547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.493547 (E_RNA) where: Base-Base interactions energy: -620.600 where: short stacking energy: -280.703 Base-Backbone interact. energy: -1.165 local terms energy: -294.728960 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -884.418804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.418804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.418804 (E_RNA) where: Base-Base interactions energy: -609.981 where: short stacking energy: -273.613 Base-Backbone interact. energy: 0.922 local terms energy: -275.360000 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -82.998 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -788.243340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.243340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.243340 (E_RNA) where: Base-Base interactions energy: -530.477 where: short stacking energy: -223.546 Base-Backbone interact. energy: 0.037 local terms energy: -257.803604 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -66.695 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: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -752.560765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.560765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.560765 (E_RNA) where: Base-Base interactions energy: -511.013 where: short stacking energy: -239.842 Base-Backbone interact. energy: 1.502 local terms energy: -243.049504 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -65.797 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: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -715.934650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.934650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.934650 (E_RNA) where: Base-Base interactions energy: -495.921 where: short stacking energy: -202.143 Base-Backbone interact. energy: -0.870 local terms energy: -219.144408 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -706.605167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.605167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.605167 (E_RNA) where: Base-Base interactions energy: -469.904 where: short stacking energy: -212.803 Base-Backbone interact. energy: 0.044 local terms energy: -236.745442 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -29.017 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: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -488.482441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.482441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.482441 (E_RNA) where: Base-Base interactions energy: -306.628 where: short stacking energy: -136.212 Base-Backbone interact. energy: -1.612 local terms energy: -180.242326 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -33.094 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -401.148826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.148826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.148826 (E_RNA) where: Base-Base interactions energy: -240.969 where: short stacking energy: -128.858 Base-Backbone interact. energy: 0.606 local terms energy: -160.785281 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -23.286 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: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -228.784755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.784755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.784755 (E_RNA) where: Base-Base interactions energy: -94.505 where: short stacking energy: -63.660 Base-Backbone interact. energy: -0.851 local terms energy: -133.428912 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: 3.890 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: 489 Temperature: 1.350000 Total energy: -220.828117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.828117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.828117 (E_RNA) where: Base-Base interactions energy: -86.043 where: short stacking energy: -68.959 Base-Backbone interact. energy: -0.160 local terms energy: -134.625395 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -934.896176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.896176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.896176 (E_RNA) where: Base-Base interactions energy: -664.966 where: short stacking energy: -276.954 Base-Backbone interact. energy: -1.741 local terms energy: -268.189219 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -82.051 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: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -885.360983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.360983 (E_RNA) where: Base-Base interactions energy: -622.974 where: short stacking energy: -277.166 Base-Backbone interact. energy: -0.340 local terms energy: -262.047207 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -801.169282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.169282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.169282 (E_RNA) where: Base-Base interactions energy: -541.440 where: short stacking energy: -244.881 Base-Backbone interact. energy: -0.636 local terms energy: -259.093899 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -70.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -774.722684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.722684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.722684 (E_RNA) where: Base-Base interactions energy: -515.785 where: short stacking energy: -240.026 Base-Backbone interact. energy: -0.062 local terms energy: -258.875227 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -710.387745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.387745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.387745 (E_RNA) where: Base-Base interactions energy: -472.531 where: short stacking energy: -211.774 Base-Backbone interact. energy: -0.877 local terms energy: -236.979802 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -66.874 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: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -717.848563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.848563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.848563 (E_RNA) where: Base-Base interactions energy: -481.690 where: short stacking energy: -206.126 Base-Backbone interact. energy: -0.279 local terms energy: -235.880190 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -503.519219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.519219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.519219 (E_RNA) where: Base-Base interactions energy: -317.502 where: short stacking energy: -145.258 Base-Backbone interact. energy: -1.565 local terms energy: -184.452232 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -410.793425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.793425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.793425 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -118.904 Base-Backbone interact. energy: 1.644 local terms energy: -180.890735 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -251.442928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.442928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.442928 (E_RNA) where: Base-Base interactions energy: -90.437 where: short stacking energy: -72.158 Base-Backbone interact. energy: -0.504 local terms energy: -160.502112 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: 3.209 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: 10, replica: 2 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -223.503669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.503669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.503669 (E_RNA) where: Base-Base interactions energy: -74.380 where: short stacking energy: -68.015 Base-Backbone interact. energy: -0.226 local terms energy: -148.897798 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -917.697573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.697573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.697573 (E_RNA) where: Base-Base interactions energy: -641.430 where: short stacking energy: -264.241 Base-Backbone interact. energy: -0.526 local terms energy: -275.742099 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -76.689 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: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -889.220291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.220291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.220291 (E_RNA) where: Base-Base interactions energy: -607.455 where: short stacking energy: -260.715 Base-Backbone interact. energy: -0.880 local terms energy: -280.885464 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -824.114271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.114271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.114271 (E_RNA) where: Base-Base interactions energy: -573.293 where: short stacking energy: -256.386 Base-Backbone interact. energy: -0.207 local terms energy: -250.614603 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -742.711958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.711958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.711958 (E_RNA) where: Base-Base interactions energy: -485.569 where: short stacking energy: -227.603 Base-Backbone interact. energy: -0.106 local terms energy: -257.036934 where: bonds (distance) C4'-P energy: -53.174 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -732.351979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.351979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.351979 (E_RNA) where: Base-Base interactions energy: -490.315 where: short stacking energy: -223.689 Base-Backbone interact. energy: 0.766 local terms energy: -242.803642 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -73.630 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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -709.342623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.342623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.342623 (E_RNA) where: Base-Base interactions energy: -478.837 where: short stacking energy: -213.864 Base-Backbone interact. energy: -0.299 local terms energy: -230.205967 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -74.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -465.765364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.765364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.765364 (E_RNA) where: Base-Base interactions energy: -273.574 where: short stacking energy: -133.590 Base-Backbone interact. energy: 1.443 local terms energy: -193.633992 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -411.977708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.977708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.977708 (E_RNA) where: Base-Base interactions energy: -247.309 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.894 local terms energy: -163.774956 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -266.368016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.368016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.368016 (E_RNA) where: Base-Base interactions energy: -117.042 where: short stacking energy: -89.514 Base-Backbone interact. energy: 1.898 local terms energy: -151.223389 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -212.093085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.093085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.093085 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -48.039 Base-Backbone interact. energy: 4.235 local terms energy: -145.445942 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -914.065365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.065365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.065365 (E_RNA) where: Base-Base interactions energy: -636.281 where: short stacking energy: -278.644 Base-Backbone interact. energy: -1.540 local terms energy: -276.244827 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -82.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -880.435241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.435241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.435241 (E_RNA) where: Base-Base interactions energy: -606.146 where: short stacking energy: -265.428 Base-Backbone interact. energy: -0.669 local terms energy: -273.620063 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -73.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -835.376214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.376214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.376214 (E_RNA) where: Base-Base interactions energy: -570.298 where: short stacking energy: -245.684 Base-Backbone interact. energy: -0.155 local terms energy: -264.923077 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -55.230 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -74.646 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: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -744.209498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.209498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.209498 (E_RNA) where: Base-Base interactions energy: -490.028 where: short stacking energy: -235.890 Base-Backbone interact. energy: 0.702 local terms energy: -254.883435 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -66.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -732.553888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.553888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.553888 (E_RNA) where: Base-Base interactions energy: -494.803 where: short stacking energy: -229.010 Base-Backbone interact. energy: -0.295 local terms energy: -237.455311 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -697.785827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.785827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.785827 (E_RNA) where: Base-Base interactions energy: -472.730 where: short stacking energy: -199.452 Base-Backbone interact. energy: -0.690 local terms energy: -224.366225 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -451.885013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.885013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.885013 (E_RNA) where: Base-Base interactions energy: -252.956 where: short stacking energy: -140.723 Base-Backbone interact. energy: 1.658 local terms energy: -200.587344 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -29.921 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: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -472.969125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.969125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.969125 (E_RNA) where: Base-Base interactions energy: -276.430 where: short stacking energy: -128.981 Base-Backbone interact. energy: -1.393 local terms energy: -195.145966 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -259.855605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.855605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.855605 (E_RNA) where: Base-Base interactions energy: -94.676 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.478 local terms energy: -164.702127 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -208.314456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.314456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.314456 (E_RNA) where: Base-Base interactions energy: -62.010 where: short stacking energy: -50.213 Base-Backbone interact. energy: 2.239 local terms energy: -148.543374 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: 8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -913.026913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.026913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.026913 (E_RNA) where: Base-Base interactions energy: -644.353 where: short stacking energy: -273.762 Base-Backbone interact. energy: -0.466 local terms energy: -268.208444 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -76.906 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -889.999688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.999688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.999688 (E_RNA) where: Base-Base interactions energy: -636.069 where: short stacking energy: -260.229 Base-Backbone interact. energy: -1.066 local terms energy: -252.864386 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -829.998557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.998557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.998557 (E_RNA) where: Base-Base interactions energy: -570.855 where: short stacking energy: -250.447 Base-Backbone interact. energy: -0.848 local terms energy: -258.295709 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -74.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -752.101092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.101092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.101092 (E_RNA) where: Base-Base interactions energy: -497.358 where: short stacking energy: -220.497 Base-Backbone interact. energy: -0.379 local terms energy: -254.364662 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -713.436984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.436984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.436984 (E_RNA) where: Base-Base interactions energy: -480.071 where: short stacking energy: -213.827 Base-Backbone interact. energy: 0.974 local terms energy: -234.340449 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -65.079 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: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -727.530924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.530924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.530924 (E_RNA) where: Base-Base interactions energy: -497.643 where: short stacking energy: -244.254 Base-Backbone interact. energy: -1.339 local terms energy: -228.548301 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -452.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.890169 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -137.804 Base-Backbone interact. energy: -1.475 local terms energy: -186.694600 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -29.111 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: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -470.433289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.433289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.433289 (E_RNA) where: Base-Base interactions energy: -269.162 where: short stacking energy: -131.937 Base-Backbone interact. energy: 0.111 local terms energy: -201.382164 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -221.706389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.706389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.706389 (E_RNA) where: Base-Base interactions energy: -68.137 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.189 local terms energy: -153.379722 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -231.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.962719 (E_RNA) where: Base-Base interactions energy: -74.705 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.367 local terms energy: -156.891282 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -911.181521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.181521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.181521 (E_RNA) where: Base-Base interactions energy: -643.036 where: short stacking energy: -275.452 Base-Backbone interact. energy: -0.414 local terms energy: -267.731055 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -892.864653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.864653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.864653 (E_RNA) where: Base-Base interactions energy: -629.426 where: short stacking energy: -268.751 Base-Backbone interact. energy: 2.041 local terms energy: -265.479859 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -806.505551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.505551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.505551 (E_RNA) where: Base-Base interactions energy: -543.077 where: short stacking energy: -239.637 Base-Backbone interact. energy: -0.530 local terms energy: -262.898418 where: bonds (distance) C4'-P energy: -50.098 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -68.605 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: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -743.613718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.613718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.613718 (E_RNA) where: Base-Base interactions energy: -500.186 where: short stacking energy: -226.451 Base-Backbone interact. energy: -0.240 local terms energy: -243.187443 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -727.484010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.484010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.484010 (E_RNA) where: Base-Base interactions energy: -484.773 where: short stacking energy: -222.680 Base-Backbone interact. energy: -0.439 local terms energy: -242.272065 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -705.457592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.457592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.457592 (E_RNA) where: Base-Base interactions energy: -487.011 where: short stacking energy: -219.299 Base-Backbone interact. energy: -0.235 local terms energy: -218.211928 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -57.657 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: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -453.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.583678 (E_RNA) where: Base-Base interactions energy: -280.196 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.937 local terms energy: -172.450248 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -22.506 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: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -425.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.111041 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -128.014 Base-Backbone interact. energy: -1.172 local terms energy: -167.035666 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -37.422 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -23.679 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: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -247.663495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.663495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.663495 (E_RNA) where: Base-Base interactions energy: -95.176 where: short stacking energy: -69.943 Base-Backbone interact. energy: 0.528 local terms energy: -153.014780 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -224.708055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.708055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.708055 (E_RNA) where: Base-Base interactions energy: -80.721 where: short stacking energy: -76.400 Base-Backbone interact. energy: 1.110 local terms energy: -145.096657 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -15.262 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -935.957786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.957786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.957786 (E_RNA) where: Base-Base interactions energy: -661.663 where: short stacking energy: -284.623 Base-Backbone interact. energy: -0.238 local terms energy: -274.057077 where: bonds (distance) C4'-P energy: -45.143 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -83.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -889.335705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.335705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.335705 (E_RNA) where: Base-Base interactions energy: -641.194 where: short stacking energy: -272.415 Base-Backbone interact. energy: -0.244 local terms energy: -247.897187 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -76.111 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: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -807.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.251964 (E_RNA) where: Base-Base interactions energy: -546.610 where: short stacking energy: -235.750 Base-Backbone interact. energy: -1.733 local terms energy: -258.909194 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -58.417 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -748.165616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.165616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.165616 (E_RNA) where: Base-Base interactions energy: -496.410 where: short stacking energy: -218.879 Base-Backbone interact. energy: -0.385 local terms energy: -251.370242 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -67.608 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -715.162455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.162455 (E_RNA) where: Base-Base interactions energy: -474.093 where: short stacking energy: -210.458 Base-Backbone interact. energy: -0.259 local terms energy: -240.810099 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -699.895525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.895525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.895525 (E_RNA) where: Base-Base interactions energy: -469.548 where: short stacking energy: -209.398 Base-Backbone interact. energy: -0.528 local terms energy: -229.819297 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -479.475563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.475563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.475563 (E_RNA) where: Base-Base interactions energy: -298.226 where: short stacking energy: -129.473 Base-Backbone interact. energy: -2.185 local terms energy: -179.064285 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -430.220106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.220106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.220106 (E_RNA) where: Base-Base interactions energy: -266.759 where: short stacking energy: -118.318 Base-Backbone interact. energy: -1.055 local terms energy: -162.406008 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -23.514 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: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -226.909746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.909746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.909746 (E_RNA) where: Base-Base interactions energy: -93.405 where: short stacking energy: -56.784 Base-Backbone interact. energy: -2.439 local terms energy: -131.066084 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -7.916 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: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -212.338291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.338291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.338291 (E_RNA) where: Base-Base interactions energy: -66.837 where: short stacking energy: -60.135 Base-Backbone interact. energy: 4.410 local terms energy: -149.911052 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: 8.130 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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -933.463927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.463927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.463927 (E_RNA) where: Base-Base interactions energy: -641.308 where: short stacking energy: -277.299 Base-Backbone interact. energy: -0.495 local terms energy: -291.660844 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -40.872 tors. eta vs tors. theta energy: -79.695 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: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -902.706579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.706579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.706579 (E_RNA) where: Base-Base interactions energy: -633.668 where: short stacking energy: -265.259 Base-Backbone interact. energy: -2.017 local terms energy: -267.021893 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -63.483 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -797.953713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.953713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.953713 (E_RNA) where: Base-Base interactions energy: -547.477 where: short stacking energy: -245.292 Base-Backbone interact. energy: -0.372 local terms energy: -250.104903 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -71.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -736.833026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.833026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.833026 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -234.898 Base-Backbone interact. energy: 0.469 local terms energy: -260.739887 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -74.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -751.600080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.600080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.600080 (E_RNA) where: Base-Base interactions energy: -505.814 where: short stacking energy: -226.306 Base-Backbone interact. energy: -0.952 local terms energy: -244.834180 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -62.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -712.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.618143 (E_RNA) where: Base-Base interactions energy: -480.728 where: short stacking energy: -224.630 Base-Backbone interact. energy: 4.274 local terms energy: -236.163761 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -515.974870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.974870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974870 (E_RNA) where: Base-Base interactions energy: -341.509 where: short stacking energy: -152.453 Base-Backbone interact. energy: -2.080 local terms energy: -172.385505 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -438.478289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.478289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.478289 (E_RNA) where: Base-Base interactions energy: -241.408 where: short stacking energy: -125.143 Base-Backbone interact. energy: 0.575 local terms energy: -197.644381 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -23.722 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -276.775315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.775315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.775315 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -85.296 Base-Backbone interact. energy: -0.735 local terms energy: -133.122961 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -209.321822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.321822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.321822 (E_RNA) where: Base-Base interactions energy: -71.412 where: short stacking energy: -59.182 Base-Backbone interact. energy: 0.128 local terms energy: -138.038327 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -21.861 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -904.025012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.025012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.025012 (E_RNA) where: Base-Base interactions energy: -629.677 where: short stacking energy: -265.582 Base-Backbone interact. energy: -0.954 local terms energy: -273.394016 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -903.535859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.535859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.535859 (E_RNA) where: Base-Base interactions energy: -618.709 where: short stacking energy: -263.120 Base-Backbone interact. energy: 0.728 local terms energy: -285.555024 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -85.620 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: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -817.337795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.337795 (E_RNA) where: Base-Base interactions energy: -572.782 where: short stacking energy: -232.244 Base-Backbone interact. energy: -2.137 local terms energy: -242.418772 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -64.511 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: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -760.754999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.754999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.754999 (E_RNA) where: Base-Base interactions energy: -510.023 where: short stacking energy: -239.559 Base-Backbone interact. energy: 0.655 local terms energy: -251.387357 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -69.588 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: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -748.699742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.699742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.699742 (E_RNA) where: Base-Base interactions energy: -507.845 where: short stacking energy: -232.951 Base-Backbone interact. energy: -0.912 local terms energy: -239.943679 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -700.354403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.354403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.354403 (E_RNA) where: Base-Base interactions energy: -483.116 where: short stacking energy: -208.126 Base-Backbone interact. energy: -0.677 local terms energy: -216.561936 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -61.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -576.915038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.915038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.915038 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -175.206 Base-Backbone interact. energy: 0.261 local terms energy: -216.322353 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.439 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: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -428.938590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.938590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.938590 (E_RNA) where: Base-Base interactions energy: -240.799 where: short stacking energy: -126.490 Base-Backbone interact. energy: -0.711 local terms energy: -187.428555 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -225.424601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.424601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.424601 (E_RNA) where: Base-Base interactions energy: -101.750 where: short stacking energy: -66.744 Base-Backbone interact. energy: 1.826 local terms energy: -125.500370 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: 5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -246.518372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.518372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.518372 (E_RNA) where: Base-Base interactions energy: -120.453 where: short stacking energy: -64.829 Base-Backbone interact. energy: -1.495 local terms energy: -124.570539 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: 2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -916.834882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.834882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.834882 (E_RNA) where: Base-Base interactions energy: -635.530 where: short stacking energy: -282.045 Base-Backbone interact. energy: -0.689 local terms energy: -280.615797 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -903.664787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.664787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.664787 (E_RNA) where: Base-Base interactions energy: -633.024 where: short stacking energy: -280.385 Base-Backbone interact. energy: -0.209 local terms energy: -270.431657 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -39.889 tors. eta vs tors. theta energy: -82.636 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -847.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.179611 (E_RNA) where: Base-Base interactions energy: -566.699 where: short stacking energy: -249.857 Base-Backbone interact. energy: -0.257 local terms energy: -280.223582 where: bonds (distance) C4'-P energy: -57.439 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -74.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -752.208905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.208905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.208905 (E_RNA) where: Base-Base interactions energy: -505.469 where: short stacking energy: -213.767 Base-Backbone interact. energy: 0.108 local terms energy: -246.847725 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -701.018091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.018091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.018091 (E_RNA) where: Base-Base interactions energy: -469.802 where: short stacking energy: -202.748 Base-Backbone interact. energy: -0.469 local terms energy: -230.746956 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -53.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -642.898651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.898651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.898651 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -179.163 Base-Backbone interact. energy: -1.661 local terms energy: -212.814790 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -51.352 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -521.167579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167579 (E_RNA) where: Base-Base interactions energy: -323.010 where: short stacking energy: -146.761 Base-Backbone interact. energy: -1.115 local terms energy: -197.042507 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -52.041 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -409.653673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.653673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.653673 (E_RNA) where: Base-Base interactions energy: -246.701 where: short stacking energy: -130.519 Base-Backbone interact. energy: -0.735 local terms energy: -162.217626 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -26.251 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -241.886056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.886056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.886056 (E_RNA) where: Base-Base interactions energy: -91.987 where: short stacking energy: -85.524 Base-Backbone interact. energy: 0.139 local terms energy: -150.038678 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -222.563674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.563674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.563674 (E_RNA) where: Base-Base interactions energy: -82.395 where: short stacking energy: -69.443 Base-Backbone interact. energy: 1.640 local terms energy: -141.809104 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -3.713 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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -917.526016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.526016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.526016 (E_RNA) where: Base-Base interactions energy: -631.567 where: short stacking energy: -269.710 Base-Backbone interact. energy: -1.275 local terms energy: -284.683827 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -63.380 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -920.099230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.099230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.099230 (E_RNA) where: Base-Base interactions energy: -648.321 where: short stacking energy: -279.794 Base-Backbone interact. energy: -0.235 local terms energy: -271.543554 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -819.874738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.874738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.874738 (E_RNA) where: Base-Base interactions energy: -564.849 where: short stacking energy: -266.111 Base-Backbone interact. energy: -0.066 local terms energy: -254.959576 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -786.999609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.999609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.999609 (E_RNA) where: Base-Base interactions energy: -535.186 where: short stacking energy: -242.903 Base-Backbone interact. energy: -0.187 local terms energy: -251.626421 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -78.464 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: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -717.538792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.538792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.538792 (E_RNA) where: Base-Base interactions energy: -471.209 where: short stacking energy: -196.201 Base-Backbone interact. energy: 1.280 local terms energy: -247.609683 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -33.793 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -675.015292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.015292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.015292 (E_RNA) where: Base-Base interactions energy: -446.584 where: short stacking energy: -203.638 Base-Backbone interact. energy: 0.666 local terms energy: -229.097203 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -499.670920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.670920 (E_RNA) where: Base-Base interactions energy: -301.870 where: short stacking energy: -150.558 Base-Backbone interact. energy: -1.285 local terms energy: -196.515008 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -378.493565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493565 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -121.423 Base-Backbone interact. energy: 1.303 local terms energy: -164.896800 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -231.053098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.053098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.053098 (E_RNA) where: Base-Base interactions energy: -94.287 where: short stacking energy: -80.644 Base-Backbone interact. energy: 0.034 local terms energy: -136.800058 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -0.504 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: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -223.221375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.221375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.221375 (E_RNA) where: Base-Base interactions energy: -85.731 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.664 local terms energy: -136.826948 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: 1.105 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -920.776433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.776433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.776433 (E_RNA) where: Base-Base interactions energy: -624.498 where: short stacking energy: -273.825 Base-Backbone interact. energy: -1.075 local terms energy: -295.203635 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -894.669026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.669026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.669026 (E_RNA) where: Base-Base interactions energy: -624.475 where: short stacking energy: -280.034 Base-Backbone interact. energy: -0.134 local terms energy: -270.059852 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -81.215 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: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -839.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.456855 (E_RNA) where: Base-Base interactions energy: -589.742 where: short stacking energy: -248.785 Base-Backbone interact. energy: -0.871 local terms energy: -248.844561 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -68.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -794.696426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.696426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.696426 (E_RNA) where: Base-Base interactions energy: -533.504 where: short stacking energy: -240.882 Base-Backbone interact. energy: -0.590 local terms energy: -260.602655 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -74.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -749.214689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.214689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.214689 (E_RNA) where: Base-Base interactions energy: -507.810 where: short stacking energy: -214.016 Base-Backbone interact. energy: -0.862 local terms energy: -240.542633 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -65.957 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -663.287002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.287002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.287002 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -205.297 Base-Backbone interact. energy: -0.075 local terms energy: -227.070838 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -451.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.600487 (E_RNA) where: Base-Base interactions energy: -261.021 where: short stacking energy: -111.915 Base-Backbone interact. energy: 0.014 local terms energy: -190.593920 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -17.373 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -430.239276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.239276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.239276 (E_RNA) where: Base-Base interactions energy: -250.240 where: short stacking energy: -128.075 Base-Backbone interact. energy: 0.937 local terms energy: -180.936243 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -238.741626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.741626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.741626 (E_RNA) where: Base-Base interactions energy: -95.973 where: short stacking energy: -66.238 Base-Backbone interact. energy: -1.310 local terms energy: -141.458617 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: 9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -218.400514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.400514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.400514 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -54.029 Base-Backbone interact. energy: 1.646 local terms energy: -156.862666 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: 6.812 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: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -918.142821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.142821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.142821 (E_RNA) where: Base-Base interactions energy: -629.745 where: short stacking energy: -280.872 Base-Backbone interact. energy: -2.123 local terms energy: -286.274747 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -54.249 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -79.365 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: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -903.957394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.957394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.957394 (E_RNA) where: Base-Base interactions energy: -618.435 where: short stacking energy: -264.760 Base-Backbone interact. energy: -0.900 local terms energy: -284.622249 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -84.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -809.649175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.649175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.649175 (E_RNA) where: Base-Base interactions energy: -552.149 where: short stacking energy: -248.738 Base-Backbone interact. energy: -0.525 local terms energy: -256.975008 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -772.090123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.090123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.090123 (E_RNA) where: Base-Base interactions energy: -506.841 where: short stacking energy: -236.437 Base-Backbone interact. energy: -2.663 local terms energy: -262.586490 where: bonds (distance) C4'-P energy: -45.871 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -74.000 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -724.786126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.786126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.786126 (E_RNA) where: Base-Base interactions energy: -483.825 where: short stacking energy: -207.031 Base-Backbone interact. energy: 0.120 local terms energy: -241.081122 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -672.512340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.512340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.512340 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -211.318 Base-Backbone interact. energy: -0.297 local terms energy: -244.193856 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -473.750612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.750612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.750612 (E_RNA) where: Base-Base interactions energy: -291.720 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.543 local terms energy: -181.487064 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -454.997800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.997800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997800 (E_RNA) where: Base-Base interactions energy: -276.023 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.489 local terms energy: -178.485651 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -20.021 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: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -245.063657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.063657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.063657 (E_RNA) where: Base-Base interactions energy: -99.660 where: short stacking energy: -56.763 Base-Backbone interact. energy: -0.475 local terms energy: -144.928181 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -23.658 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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -219.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.894094 (E_RNA) where: Base-Base interactions energy: -58.884 where: short stacking energy: -42.261 Base-Backbone interact. energy: 0.678 local terms energy: -161.688399 where: bonds (distance) C4'-P energy: -51.163 bonds (distance) P-C4' energy: -53.974 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: 5.670 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 35111776 moves confirmed later: 37142313 all moves confirmed: 72254089 percent of confirmed moves: 9.031761 current total energy: -852.366560 recalc. total energy: -852.366560 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 38181010 moves confirmed later: 41112811 all moves confirmed: 79293821 percent of confirmed moves: 9.911728 current total energy: -870.615058 recalc. total energy: -870.615058 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 39595258 moves confirmed later: 43057657 all moves confirmed: 82652915 percent of confirmed moves: 10.331614 current total energy: -754.446587 recalc. total energy: -754.446587 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 54540113 moves confirmed later: 62728623 all moves confirmed: 117268736 percent of confirmed moves: 14.658592 current total energy: -691.294428 recalc. total energy: -691.294428 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 64194533 moves confirmed later: 75450530 all moves confirmed: 139645063 percent of confirmed moves: 17.455633 current total energy: -679.783120 recalc. total energy: -679.783120 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 48490355 moves confirmed later: 54820430 all moves confirmed: 103310785 percent of confirmed moves: 12.913848 current total energy: -539.670433 recalc. total energy: -539.670433 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 86029018 moves confirmed later: 103953361 all moves confirmed: 189982379 percent of confirmed moves: 23.747797 current total energy: -343.996641 recalc. total energy: -343.996641 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 60942129 moves confirmed later: 70934113 all moves confirmed: 131876242 percent of confirmed moves: 16.484530 current total energy: -345.486279 recalc. total energy: -345.486279 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 90458101 moves confirmed later: 109707682 all moves confirmed: 200165783 percent of confirmed moves: 25.020723 current total energy: -154.759981 recalc. total energy: -154.759981 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 53024570 moves confirmed later: 60809382 all moves confirmed: 113833952 percent of confirmed moves: 14.229244 current total energy: -162.008773 recalc. total energy: -162.008773 out arg RESULTS//1/Zhilong_Lin-fcc4e328_01 Time of doing 8000000 iterations: 10845.330 seconds